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1.  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)°.
doi:10.1107/S1600536811026341
PMCID: PMC3212180  PMID: 22090882
2.  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.
doi:10.1107/S1600536811046629
PMCID: PMC3238652  PMID: 22199543
3.  Ferrocene-1-carbaldehyde 4-ethyl­thio­semi­carbazone 
The asymmetric unit of title compound, [Fe(C5H5)(C9H12N3S)], contains two crystallographically independent mol­ecules, A and B. The two cyclo­penta­dienyl (Cp) rings are parallel to each other in both mol­ecules, forming dihedral angles of 2.3 (3) and 1.0 (3)°, respectively, and adopt an eclipsed conformation. The mean plane of the semicarbazone group is twisted slightly away from the attached Cp ring in both mol­ecules, the dihedral angles between the mean plane and the Cp ring being 15.3 (2) and 10.8 (2)°. The ethyl group in mol­ecule A is coplanar with the mean plane of the semicarbazone group [C—N—C—C torsion angle = −175.2 (4)°], whereas it is nearly perpendicular in mol­ecule B [C—N—C—C torsion angle = 84.8 (6)°]. In the crystal structure, inter­molecular N—H⋯S hydrogen bonds link the mol­ecules into dimers. These dimers are further linked into chains via inter­molecular C—H⋯S hydrogen bonds. The crystal studied was a non-merohedral twin with a refined ratio of the twin components of 0.265 (2):0.735 (2).
doi:10.1107/S1600536810018209
PMCID: PMC2979492  PMID: 21579333
4.  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.
doi:10.1107/S1600536813015730
PMCID: PMC3772416  PMID: 24046559
5.  (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)°.
doi:10.1107/S1600536808026330
PMCID: PMC3257069  PMID: 22247715
6.  N-(Ferrocenylmethyl)­dodecan-1-amine 
The title compound, [Fe(C5H5)(C18H32N)], was synthesized by the amination of ferrocenecarbaldehyde. In the complex, the two cyclo­penta­dienyl (Cp) rings are almost parallel with a dihedral angle of 1.36 (8)°, and are separated by a centroid–centroid distance of 3.299 (2) Å. In the crystal, adjacent mol­ecules are linked into a one-dimensional supra­molecular structure via weak C—H⋯π inter­actions between the Cp ring H atom and the Cp ring.
doi:10.1107/S1600536810005155
PMCID: PMC2983743  PMID: 21580244
7.  (1R,2R)-N,N′-Bis(ferrocenylmeth­yl)-1,2-diphenyl­ethane-1,2-diamine 
The title compound, [Fe2(C5H5)2(C26H26N2)], was synthesized from a chiral diamine and ferrocenecarboxaldehyde and subsequent reduction with NaBH4. It has two chiral centers which both exhibit an R configuration. Two ferrocene groups are present in the mol­ecular structure, with their cyclo­penta­dienyl ring planes showing an almost perpen­dicular arrangement [dihedral angle 88.6 (1)°].
doi:10.1107/S1600536810024293
PMCID: PMC3007283  PMID: 21588210
8.  N-Ferrocenymethyl-N-phenyl­propionamide 
In the title compound, [Fe(C5H5)(C15H16NO)], the two cyclo­penta­dienyl (Cp) rings are nearly parallel to each other, forming a dihedral angle of 3.7 (1)°, and adopt a staggered conformation. The amide group is almost perpendicular to the plane of the substituted Cp ring, with a C—N—C—C torsion angle of 101.3 (2)°, and the N and O atoms in the ethanoyl group are coplanar, with a C—N—C—O torsion angle of −0.7 (3)°. Weak C—H⋯O hydrogen bonds link adjacent mol­ecules.
doi:10.1107/S1600536812016303
PMCID: PMC3344370  PMID: 22590136
9.  (E)-1-Ferrocenyl-3-[2-(2-hy­droxy­eth­oxy)phen­yl]prop-2-en-1-one 
In the title compound, [Fe(C5H5)(C16H15O3)], the cyclo­penta­dienyl rings are in an eclipsed conformation and the benzene ring makes dihedral angles of 10.84 (9) and 12.35 (9)°, respectively, with the substituted and unsubstituted cyclo­penta­dienyl rings. In the crystal, mol­ecules form inversion dimers through pairs of O—H⋯O hydrogen bonds. Weak C—H⋯O hydrogen bonds are observed between the dimers.
doi:10.1107/S1600536813003395
PMCID: PMC3588521  PMID: 23476492
10.  1-Acetyl-3-ferrocenyl-5-(2-nitro­phen­yl)-2-pyrazoline 
In the title compound, [Fe(C5H5)(C16H14N3O3)], the pyrazoline ring and the substituted cyclo­penta­dienyl ring are nearly coplanar, with a dihedral angle of 8.17 (2)°, while the nitro-substituted benzene ring is twisted out of the pyrazoline ring plane by 70.76 (1)°. The mol­ecules in the crystal structure are held together by three inter­molecular C—H⋯O hydrogen bonds. There is also an intra­molecular C—H⋯N hydrogen bond. The H atoms of the methyl group are disordered equally over two positions.
doi:10.1107/S1600536808004236
PMCID: PMC2960933  PMID: 21201984
11.  1-Ferrocenylmeth­yl-1H-imidazole 
In the title compound, [Fe(C5H5)(C9H9N2)], the distances of the Fe atom from the centroids of the unsubstituted and the substituted cyclo­penta­dienyl (cp) rings are 1.639 (1) and 1.647 (1) Å, respectively. The ferrocenyl unit deviates from an eclipsed geometry with tilted cp rings; the inter­planar angle between the cp and imidazole rings is 114.11 (4)°.
doi:10.1107/S1600536808029231
PMCID: PMC2959733  PMID: 21580890
12.  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.
doi:10.1107/S1600536811018769
PMCID: PMC3120450  PMID: 21754675
13.  All­yl(ferrocenylmeth­yl)dimethyl­ammonium perchlorate 
The asymmetric unit of the title complex, [Fe(C5H5)(C11H17N)]ClO4, contains two independent all­yl(ferro­cenyl­meth­yl)dimethyl­ammonium cations and two ClO4 − anions. The anions are disordered each over two sets of sites, with an occupancy ratio of 0.617 (6):0.383 (6). The distances from the Fe atoms to the centroids of the unsubstituted and substituted cyclo­penta­dienyl (Cp) rings are 1.645 (1)/1.657 (1) and 1.644 (1)/1.647 (1) Å. The dihedral angles between the two Cp rings are 2.49 (3) and 1.45 (4)° in the two ferrocenyl groups of the cations.
doi:10.1107/S1600536812001766
PMCID: PMC3274906  PMID: 22346853
14.  (Ferrocenylmeth­yl)trimethyl­ammonium perchlorate 
The asymmetric unit of the title complex, [Fe(C5H5)(C9H15N)]ClO4, contains one discrete (ferrocenylmeth­yl)trimethyl­ammonium cation and one perchlorate anion. The anion is disordered over two sets of sites, with refined occupancies of 0.776 (8) and 0.224 (8). The distances from the Fe atom to the centroids of the unsubstituted and substituted cyclo­penta­dienyl (Cp) rings are 1.650 (1) and 1.640 (1) Å, respectively. The Cp rings form a dihedral angle of 2.66 (3)°.
doi:10.1107/S1600536812002176
PMCID: PMC3274918  PMID: 22346865
15.  (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.
doi:10.1107/S1600536808020059
PMCID: PMC2961926  PMID: 21202997
16.  2-Ferrocenyl-6-(3-nitro­phen­yl)quinoline 
In the title compound, [Fe(C5H5)(C20H13N2O2)], the substituted cyclo­penta­dienyl ring and quinoline system are approximately coplanar, making a dihedral angle of 5.18 (6)°, while the dihedral angle between the quinoline system and the benzene ring is 28.45 (8)°. There is high thermal motion in the free cyclo­penta­dienyl ring compared with the substituted cyclo­penta­dienyl ring. The conformation of the two cyclopentadienyl rings in the ferrocenyl moiety is eclipsed.
doi:10.1107/S1600536814004899
PMCID: PMC3998599  PMID: 24826093
17.  (E)-1-Ferrocenyl-3-(2-meth­oxy­phen­yl)prop-2-en-1-one 
The structure of the title compound, [Fe(C5H5)(C15H13O2)], consists of a ferrocenyl moiety and a 2-meth­oxy­phenyl group linked through a prop-2-en-1-one spacer in an E conformation. In the ferrocene unit, the substituted cyclo­penta­dienyl (Cps) ring and the unsubstituted cyclo­penta­dienyl ring (Cp) are almost parallel to one another [dihedral angle = 1.78 (14)°], and the Cp and Cps rings are in a gauche conformation. The benzene ring is twisted by 10.02 (14) and 11.38 (11)° with respect to the Cp and Cps rings, respectively. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds into supra­molecular chains running along the b-axis direction.
doi:10.1107/S1600536814003912
PMCID: PMC3998481  PMID: 24764940
18.  (6-Chloropyridazin-3-yl)ferrocene 
The asymmetric unit of the title compound, [Fe(C5H5)(C9H6ClN2)], contains two independent mol­ecules in which the cyclo­penta­dienyl rings are almost parallel, making dihedral angles of 2.16 (4) and 2.71 (5), and the dihedral angles between the pyridazinyl and substituted cyclo­penta­dienyl rings are 9.65 (5) and 11.53 (8)°. In the crystal, mol­ecules are linked by C—H⋯N hydrogen bonds into chains along the c-axis direction.
doi:10.1107/S1600536813031310
PMCID: PMC3914038  PMID: 24526947
19.  (S)-1-(1-Ferrocenylmethyl-1H-benz­imidazol-2-yl)ethanol monohydrate 
In the structure of the title compound, [Fe(C5H5)(C15H15N2O)]·H2O, the unsubstituted cyclo­penta­diene (Cp) ring is disordered over two positions, with site-occupancy factors of 0.636 (12) and 0.364 (12). The dihedral angles between the planes of the substituted Cp ring and the major and minor components of the disordered ring are 0.8 (3) and 3.4 (6)°, respectively. The crystal packing is stabilized by inter­molecular O—H⋯O hydrogen bonds, forming zigzag chains running parallel to the a axis.
doi:10.1107/S1600536809023575
PMCID: PMC2969406  PMID: 21582752
20.  2-[(Ferrocen-1-yl)(hy­droxy)meth­yl]prop-2-ene­nitrile 
In the title ferrocene derivative, [Fe(C5H5)(C9H8NO)], the dihedral angle between the ene­nitrile group and the substituted cyclo­penta­dienyl ring is 71.2 (1)°. The cyclopentadienyl rings of the ferrocene moiety are arranged in an eclipsed conformation. The hy­droxy group, and the corresponding methine H atom, are disordered over two sets of sites with site-occupancy factors of 0.744 (4) and 0.256 (4). An intra­molecular C—H⋯O close contact is observed. In the crystal, O—H⋯N hydrogen bonds form a C(6) chain along [100].
doi:10.1107/S1600536813031218
PMCID: PMC3885001  PMID: 24454176
21.  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.
doi:10.1107/S1600536808031759
PMCID: PMC2959700  PMID: 21580832
22.  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)°.
doi:10.1107/S1600536812026293
PMCID: PMC3393188  PMID: 22807756
23.  (E)-1-Ferrocenyl-3-(4-methoxy­phen­yl)­prop-2-en-1-one 
In the title compound, [Fe(C5H5)(C15H13O2)], a conjugated substituent group bridges a five-membered η5-C5H4 ring and a benzene ring. In the ferrocene unit, the substituted (Cps) and unsubstituted (Cp) cyclo­penta­dienyl rings are eclipsed and almost parallel [Cps—Fe—Cps angle = 176.1 (2)°]. The mol­ecule is linked into an S(5) motif via intra­molecular C—H⋯O hydrogen bonds. The mol­ecules are arranged into a three-dimensional framework by five inter­molecular C—H⋯O hydrogen bonds and one inter­molecular C—H⋯π(Cps) inter­action.
doi:10.1107/S1600536808025518
PMCID: PMC2960594  PMID: 21201612
24.  Ferrocene-1-carbaldehyde thio­semi­carbazone 
The asymmetric unit of the title compound, [Fe(C5H5)(C7H8N3S)], consists of two crystallographically independent mol­ecules, A and B. The cyclo­penta­dienyl (Cp) rings in both mol­ecules adopt an eclipsed conformation and are parallel to each other, forming dihedral angles of 2.5 (3) and 1.1 (3)°, respectively. The mean plane of the semicarbazone group is coplanar with the attached Cp ring in mol­ecule A, whereas it is twisted away in mol­ecule B. In the crystal structure, inter­molecular N—H⋯S hydrogen bonds link the mol­ecules into two-dimensional planes parallel to the ab plane. The structure is further consolidated by C—H⋯π inter­actions.
doi:10.1107/S1600536810017605
PMCID: PMC2979593  PMID: 21579319
25.  (E)-1-Ferrocenyl-3-(2-fur­yl)prop-2-en-1-one 
The title compound, [Fe(C5H5)(C12H9O2)], exhibits an E configuration. In the ferrocene unit, the two cyclo­penta­dienyl rings are almost parallel [dihedral angle = 0.76 (12)°] and the C atoms are in an eclipsed conformation. An intra­molecular C—H⋯O hydrogen bond generates an S(5) ring. In the crystal, the mol­ecules are linking into zigzag chains via two C—H⋯O hydrogen-bonding inter­actions along the c axis and neighbouring chains are stabilized by electrostatic inter­action forces.
doi:10.1107/S1600536810011001
PMCID: PMC2983834  PMID: 21580559

Results 1-25 (117377)