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1.  Di-μ2-chlorido-bis­[chlorido(η5-2,3,4,5-tetra­methyl-1-propyl­cyclo­penta­dien­yl)iridium(III)] 
The asymmetric unit of the title complex, [Ir2Cl4(C12H19)2], a versatile starting material for the preparation of uniquely substituted penta­alkyl­cyclo­penta­dien­yl–iridium complexes, consists of an iridium(III) atom, a substituted cyclo­penta­dienyl ligand and two chlorine ligands. The full dimer is generated by an inversion center. In the dimer, the two IrIII atoms and two bridging Cl atoms form a perfectly planar ring. The two IrIII atoms and the two terminal Cl atoms also form a rigorous plane that is orthogonal [89.48 (3)°] to the Ir2Cl2 ring. The plane of the cyclo­penta­dienyl ligand forms a dihedral angle of 54.06 (7)° with respect to the Ir2Cl2 ring.
PMCID: PMC3588487  PMID: 23476515
2.  N-(Quinolin-8-yl)ferrocene-1-carbox­amide 
In the title compound, [Fe(C5H5)(C15H11N2O)], the cyclo­penta­dienyl rings are essentially eclipsed, and the dihedral angle between the cyclo­penta­dienyl ring planes is 0.632 (10)°. The Fe atom is slightly closer to the substituted cyclo­penta­dienyl ring, with an Fe–centroid distance of 1.6374 (3) Å [1.6494 (3) Å for the unsubstituted ring]. The amide group is essentially coplanar with the substituted cyclo­penta­dienyl ring, with an N—C(O)—C—C torsion angle of 2.3 (3)°.
PMCID: PMC3212180  PMID: 22090882
3.  [η5-1,3-Bis(trimethyl­sil­yl)cyclo­penta­dien­yl]dichlorido[η5-(trimethyl­sil­yl)cyclo­penta­dien­yl]titanium(IV) 
In the title compound, [Ti(C8H13Si)(C11H21Si2)Cl2], the TiIV atom is bonded to two Cl atoms, one 1,3-bis­(trimethyl­sil­yl)cyclo­penta­dienyl (Si2Cp) and one (trimethyl­sil­yl)cyclo­penta­dienyl ring (SiCp). The Si2Cp centroid–titanium distance is 2.0763 (10) Å and the SiCp centroid–titanium distance is 2.0793 (10) Å. The angle subtended at the Ti atom by the centroids of both cyclo­penta­dienyl rings is 131.22 (4)° and the Cl—Ti—Cl angle is 94.14 (2)°.
PMCID: PMC3238619  PMID: 22199510
4.  The ansa-bridged cyclo­penta­dienyl titanium complex [{η5-C5Me4CH2-C(NMe2)=N}TiCl2] 
The title complex, dichlorido[N,N-di­methyl-2-(η5-tetra­methyl­cyclo­penta­dien­yl)acetamidinido-κN′]titanium(IV), [Ti(C13H20N2)Cl2], exhibits an unusual ansa-bridged conformation. The cyclo­penta­dienyl ring and the mean plane of the Ti—N=C—C—C fragment form a dihedral angle of 88.08 (11)°.
PMCID: PMC2969701  PMID: 21582982
5.  [η5-(Phenyl­ethyn­yl)cyclo­penta­dien­yl](η4-tetra­phenyl­cyclo­butadiene)cobalt(I) 
In the title compound, [Co(C13H9)(C28H20)], the Co atom is sandwiched between cyclo­penta­dienyl and cyclo­butadienyl rings that are inclined at a dihedral angle of 2.6 (3)°. The four phenyl rings are tilted with respect to the cyclo­butadienyl plane so that the C4Ph4 unit constitutes a four-bladed propeller. The phenyl ring of the phenyl-alkyne substituent is inclined to the cyclo­penta­dienyl ring at an angle of 34.92 (18)°. The crystal structure is stabilized solely by C—H⋯π inter­actions which generate a three-dimensional network.
PMCID: PMC3120504  PMID: 21754635
6.  1-[(Ferrocen-1-yl)meth­yl]-3-(naphthalen-1-yl)thio­urea 
In the title compound, [Fe(C5H5)(C17H15N2S)], the cyclo­penta­dienyl (Cp) rings are almost parallel and essentially eclipsed, with a dihedral angle between the Cp ring planes of 0.807 (11)°. The Fe atom is slightly closer to the substituted cyclo­penta­dienyl ring, with an Fe–centroid distance of 1.6510 (8) Å, compared with 1.6597 (8) Å for the unsubstituted ring. The bridging unit between the substituted Cp ring and the naphthyl ring system is planar within 0.0174 Å and makes dihedral angles of 59.032 (10) and 66.02 (2)°, respectively, with these two rings. The angle between the substituted Cp ring and the naphthyl ring system is 72.094 (18)°. The H atoms of the NH groups of the thio­urea moiety are positioned anti with respect to each other. In the crystal, mol­ecules form centrosymmetric dimers via pairs of N—H⋯S hydrogen bonds.
PMCID: PMC3238652  PMID: 22199543
7.  2-(4-Ferrocenylphen­yl)-4,4,5,5-tetra­methyl-1,3,2-dioxaborolane 
In the title compound,, [Fe(C5H5)(C17H20BO2)], the two near parallel cyclo­penta­dienyl rings of the ferrocene group are eclipsed. The benzene ring is tilted with respect to the attached cyclo­penta­diene ring by 17.0 (1)° and by 24.2 (1)° with respect to the dioxaborolane ring. The mol­ecules assemble in the crystal via C—H⋯π inter­actions between the cyclo­penta­dienyl H atoms and the benzene and cyclo­penta­dienyl rings of neighbouring mol­ecules.
PMCID: PMC2959994  PMID: 21581115
8.  1,1′-Bis[bis­(4-meth­oxy­phen­yl)phosphan­yl]ferrocene 
In the crystal structure of the title substituted ferrocene complex, [Fe(C19H18O2P)2], the FeII atom lies on a twofold rotation axis, giving an eclipsed cyclo­penta­dienyl conformation with a ring centroid separation of 3.292 (7) Å and an Fe—C bond-length range of 2.0239 (15)–2.0521 (15) Å. In the ligand, the cyclo­penta­dienyl ring forms dihedral angles of 60.36 (6) and 82.93 (6)° with the two benzene rings of the diphenyl­phosphine group, while the dihedral angle between the benzene rings is 67.4 (5)°.
PMCID: PMC3393188  PMID: 22807756
9.  (1-Naphthyl­imino­meth­yl)ferrocene 
In the title mol­ecule, [Fe(C5H5)(C16H12N)], the cyclo­penta­dienyl rings are approximately eclipsed and the inter­planar angle is 0.8 (7)°. The Fe atom is slightly closer to the substituted cyclo­penta­dienyl ring, with an Fe⋯centroid distance of 1.639 (2) Å, compared with 1.645 (2) Å for the unsubstituted ring. The C=N double bond is essentially coplanar with the substituted cyclo­penta­dienyl ring with a deviation of 10.3 (1)°. The angle formed by the C=N double bond and the naphthal­ene ring system is 47.1 (1)°. The C—N=C—C torsion angle is 177.32 (5)°.
PMCID: PMC3257069  PMID: 22247715
10.  Chlorido[1-(diphenyl­phosphan­yl)cobaltocenium]gold(I) hexa­fluoridophosphate 
In the cobaltocenium group of the title compound, [AuCo(C5H5)(C17H14P)Cl]PF6, the substituted cyclo­penta­dienyl (Cps) and the unsubstituted cyclo­penta­dienyl (Cp) ring planes are almost parallel, making a dihedral angle of 3.1 (3)°. The C atoms in Cp and Cps are in an eclipsed conformation. The AuI atom is coordinated by a P atom from the diphenyl­phosphanyl group and a Cl atom in an almost linear arrangement [P—Au—Cl = 178.15–(7)°]. Two hexa­fluorido­phosphate anions are each located on a twofold rotation axis. In the crystal, the complex cations and hexa­fluorido­phosphate anions are linked via inter­molecular C—H⋯F hydrogen bonds.
PMCID: PMC3120450  PMID: 21754675
11.  1-(4-Bromo­phen­yl)ferrocene 
In the title compound, [Fe(C5H5)(C11H8Br)], the distance of the Fe atom from the centroids of the unsubstituted and substituted cyclo­penta­dienyl (Cp) rings is 1.644 (1) and 1.643 (1) Å, respectively. The ferrocenyl moiety deviates from an eclipsed geometry, with marginally tilted Cp rings and an inter­planar angle between the Cp and benzene rings of 13.0 (4)°. The crystal structure is stabilized by C—H⋯π inter­actions between a cyclo­penta­dienyl H atom and the cyclo­penta­dienyl ring of a neighbouring mol­ecule.
PMCID: PMC2959700  PMID: 21580832
12.  Bromido{dicyclo­hexyl[2′-(dimethyl­amino)biphenyl-2-yl]phosphine-κP}[2-(4,6-dimethyl­pyrimidin-2-yl)ferrocenyl-κ2 C 1,N]palladium(II) dichloro­methane solvate 
In the title compound, [FePdBr(C5H5)(C11H10N2)(C26H36NP)]·CH2Cl2, the Pd atom displays a distorted square-planar coordination environment. The five-membered metallacycle adopts an envelope conformation with the coordinated cyclo­penta­dienyl C atom 0.4222 (4) Å out of plane. The dihedral angle between the pyrimidinyl ring and substituted cyclo­penta­dienyl ring is 21.47 (2)°. In the crystal structure, the dimeric unit is generated through the C—H⋯π contact via a crystallographic inversion centre, while the C—H⋯Cl contacts in the dimeric centre link the dichlormethane mol­ecules with the Pd complex mol­ecules.
PMCID: PMC2977585  PMID: 21583771
13.  [μ-3,3′-Bis(tri­hydro­bor­yl)[3]ferroceno­phane]bis­(chlorido­zirconocene) 
The title compound, [FeZr2(C5H5)4Cl2(C13H18B2)], is a heteronuclear complex that consists of a [3]ferrocenophane moiety substituted at each cyclo­penta­dienyl (Cp) ring by a BH3 group; the BH3 group is bonded via two H atoms to the Zr atom of the zirconocene chloride moiety in a bidentate fashion. The two Cp rings of the [3]ferrocenophane moiety are aligned at a dihedral angle of 8.9 (4)° arising from the strain of the propane-1,3-diyl bridge linking the two Cp rings. [One methyl­ene group is disordered over two positions with a site-occupation factor of 0.552 (18) for the major occupied site.] The dihedral angles between the Cp rings at the two Zr atoms are 50.0 (3) and 51.7 (3)°. The bonding Zr⋯H distances are in the range 1.89 (7)–2.14 (7) Å. As the two Cp rings of the ferrocene unit are connected by an ansa bridge, the two Zr atoms approach each other at 6.485 (1) Å. The crystal packing features C—H⋯Cl inter­actions.
PMCID: PMC3790346  PMID: 24098168
14.  Dichlorido-1κCl,3κCl-hexa­kis­[1,1,2,2,3,3(η5)-cyclo­penta­dien­yl]di-μ2-oxido-1:2κ2 O:O;2:3κ2 O:O-trizirconium(IV) 
The title compound, [Zr3(C5H5)6Cl2O2], exists as discrete mol­ecules possessing a series of three Cp2Zr units (Cp is cyclo­penta­dien­yl) bridged by oxide ligands and end-capped by chloride ligands. The Cp planes in the central and terminal zirconocene units form dihedral angles of 53.3 (2) and 53.5 (2)°, respectively. The two Zr—O—Zr bridge angles are nearly linear and form a planar Zr3O2 core. The mol­ecule bears C2 symmetry with the central Zr atom lying on a crystallographic twofold axis.
PMCID: PMC3393167  PMID: 22807735
15.  N-Ferrocenylmethyl-2-nitro­aniline 
In the title compound, [Fe(C5H5)(C12H11N2O2)], the two cyclo­penta­dienyl (Cp) rings are nearly eclipsed and parallel to each other, the dihedral angle between their mean planes being 2.54 (1)°. One of the Cp rings is substituted by a nitro­benzenamine group, which is essentially perpendicular to the substituted cyclo­penta­dienyl ring, with an N—C(H2)—C—C torsion angle of 89.8 (2)°. Intra­molecular N—H⋯O and N—H⋯N hydrogen bonds occur. In the crystal, weak C—H⋯O hydrogen bonds link adjacent mol­ecules.
PMCID: PMC3470183  PMID: 23125627
16.  [1,1′-Bis(diphenyl­phosphan­yl)cobalto­cenium]carbonyl­chloridohydrido(triphenyl­phosphane)ruthenium(II) hexa­fluoridophosphate dichloro­methane disolvate 
In the title compound, [CoRu(C17H14P)2ClH(C18H15P)(CO)]PF6·2CH2Cl2, the RuII atom is coordinated by three P atoms from a chelating 1,1′-bis­(diphenyl­phosphan­yl)cobaltocenium ligand and a triphenyl­phosphine ligand, one CO ligand, one Cl atom and one H atom in a distorted octa­hedral geometry. In the cobaltocenium unit, the two cyclo­penta­dienyl rings are almost parallel, making a dihedral angle of 1.2 (3)°. The F atoms of the hexa­fluoridophosphate anion are disordered over two sets of sites, with an occupancy ratio of 0.849 (11):0.151 (11). Intra­molecular C—H⋯Cl hydrogen bonds occur in the complex cation. The complex cations, hexa­fluoridophosphate anions and dichloro­methane solvent mol­ecules are linked by inter­molecular C—H⋯F hydrogen bonds.
PMCID: PMC3238603  PMID: 22199494
17.  (E)-1-Ferrocenyl-3-phenyl­prop-2-en-1-one 
The title compound, [Fe(C5H5)(C14H11O)], exists as the E isomer, and the substituent is fully conjugated with the attached five-membered ring. In the ferrocene unit, the substituted cyclo­penta­dienyl ring (Cps) plane and unsubstituted cyclo­penta­dienyl ring (Cp) plane are almost parallel, and the C atoms in Cp and Cps are in an eclipsed conformation. In the crystal structure, mol­ecules are linked into C(5) chains via inter­molecular C—H⋯O hydrogen bonds, and neighbouring chains are assembled into sheets by inter­molecular C—H⋯π(arene) hydrogen bonds along the c axis.
PMCID: PMC2961926  PMID: 21202997
18.  Diferrocen­yl(meth­yl)phenyl­silane 
In the title mol­ecule, [Fe2(C5H5)2(C17H16Si)], the cyclo­penta­dienyl rings linked to the same Fe atom are approximately eclipsed and the inter­planar angles are 1.8 (2) and 3.4 (2)°. The Fe atom is slightly closer to the substituted cyclo­penta­dienyl ring.
PMCID: PMC3089330  PMID: 21754343
19.  Chlorido(η5-cyclo­penta­dien­yl)[(4a,4b,8a,9,9a-η)-fluoren­yl](fluorenyl-κC 9)zirconium(IV) toluene solvate 
In the title compound, [Zr(C5H5)(C13H9)2Cl]·C7H8, the ZrIV atom is coordinated by a Cl atom, a cyclo­penta­dienyl (Cp) ligand [Zr–centroid (Cp) = 2.199 (3) Å] and two fluorenyl ligands (Fl) [Zr–centroid (Fl) = 2.273 (2) Å and Zr—CH from fluorenyl = 2.355 (2) Å] in a distorted tetra­gonal geometry. The dihedral angles between the mean planes of the fluorenyl ring systems and the Cp ring are 36.62 (6)° for the η1-coordinated fluorenyl and 52.85 (6)° for the η5-coordinated fluorenyl, while the dihedral angle between the mean planes of the two fluorenyl ring systems is 76.18 (7)°.
PMCID: PMC3050299  PMID: 21522572
20.  2-Ferrocenyl-3-nitro-2H-chromene 
In the title compound, [Fe(C5H5)(C14H10NO3)], the cyclo­penta­dienyl rings are in an eclipsed conformation and the pyran ring adopts a half-chair conformation. The mean plane of the pyran ring makes dihedral angles of 79.33 (1) and 80.73 (1)°, respectively, with the substituted and unsubstituted cyclo­penta­dienyl rings. In the crystal, pairs of C—H⋯O hydrogen bonds link the mol­ecules into inversion dimers with R 2 2(16) motifs.
PMCID: PMC3772416  PMID: 24046559
21.  Penta­carbonyl-2κ5 C-chlorido-1κCl-bis­[1(η5)-cyclo­penta­dien­yl](μ-α-oxido­benzyl­idene-1:2κ2 O:C)titanium(IV)tungsten(0) 
The title compound, [TiW(C5H5)2(C7H5O)Cl(CO)5], consists of two metal centres, with a (tungstenpenta­carbon­yl)oxy­phenyl­carbene unit coordinated by a titanocene chloride. The oxycarbene group is nearly planar, with the phenyl ring twisted by an angle of 39.1 (2)° with respect to this plane. One of the cyclo­penta­dienyl rings undergoes an offset face-to-face π–π inter­action [3.544 (6) Å] with the symmetry-related cyclo­penta­dienyl ring of a neighbouring mol­ecule.
PMCID: PMC2960115  PMID: 21581149
22.  Dicarbon­yl(η5-cyclo­penta­dien­yl)[2-(phenyl­sulfan­yl)eth­yl]iron(II) 
The title compound, [Fe(C5H5)(C8H9S)(CO)2], is a three-legged piano-stool iron(II) complex that is characterized by a thio­ethyl-linked phenyl ring and a cyclo­penta­dienyl moiety that occupies the apical coordination site. The two aromatic rings are essentially planar with the same maximum deviation of 0.009 Å. The mean planes of the phenyl and cyclo­penta­dienyl rings bis­ect at an acute angle of 50.08°.
PMCID: PMC3089356  PMID: 21754351
23.  {2-[(η5-Cyclo­penta­dien­yl)diphenyl­meth­yl]-1H-imidazolido-κN}bis­(N,N-diethyl­amido)­titanium(IV) 
The chemically achiral title mol­ecule, [Ti(C4H10N)2(C21H16N2)], crystallizes in the chiral space group P21. All three N atoms coordinating to the TiIV atom adopt planar environments [sums of valence angles = 359.5 (6), 360.0 (7) and 360.0 (6)°], which is indicative of pπ–dπ donation from all of these N atoms to the metal and, thus, of the formal 18 e− nature of the complex. The overall coordination about the TiIV atom is distorted tetra­hedral, assuming the cyclo­penta­dienyl ring occupies one coordination site. The Ti—Nimidazole amide-type bond is longer by approximately 0.16 Å than the other two Ti—Namide bonds.
PMCID: PMC3089115  PMID: 21754286
24.  trans-Di-μ-carbonyl-bis­{carbon­yl[η5-2,3,4,5-tetra­methyl-1-(2-thien­yl)cyclo­penta­dien­yl]ruthenium(I)}(Ru—Ru) 
The title compound, [Ru2(C13H15S)2(CO)4], is a centrosymmetric binuclear metal–carbonyl complex containing an Ru—Ru single bond [2.7511 (8) Å]. Each RuI atom is coordinated by two bridging carbonyl ligands, one terminal carbonyl ligand and one η5-cyclo­penta­dienyl group. The complex has a trans conformation and the two cyclo­penta­dienyl ring planes are parallel. The crystal structure involves weak C—H⋯O hydrogen bonds.
PMCID: PMC2977155  PMID: 21583356
25.  (η5-Cyclo­penta­dien­yl)[(1,2,3,4,4a,12a-η)-naphtho­[2,3-b][1,4]benzodioxine]iron(II) hexa­fluoridophosphate 
At 296 (2) K, both complexed rings in the iron(II) complex cation of the title salt, [Fe(C5H5)(C16H10O2)]PF6, are almost parallel [dihedral angle between planes = 2.4 (3)°]. The quaternary C atoms of the complexed arene ring are located at the longest distance from the Fe atom, with Fe—C distances of 2.112 (4) and 2.105 (3) Å, which are slightly longer than the average Fe—C distance for this ring (2.083 Å). The Fe ion is located 1.660 (1) and 1.543 (1) Å, respectively, from the cyclo­penta­dienyl and the complexed arene ring.
PMCID: PMC3007910  PMID: 21588548

Results 1-25 (50312)