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1.  Crystal structure of 1,3-bis­(2,6-diiso­propyl­phen­yl)-4,5-dimethyl-1H-imid­azol-3-ium bromide di­chloro­methane disolvate 
The title solvated salt, C29H41N2 +·Br−·2CH2Cl2 was obtained from the reaction of the Arduengo-type carbene 1,3-bis­(2,6-diiso­propyl­phen­yl)-1,3-dihydro-4,5-dimethyl-2H-imidazol-2-ylidene with Si2Br6 in di­chloro­methane. The complete cation is generated by a crystallographic mirror plane and the dihedral angle between the five-membered ring and the benzene ring is 89.8 (6)°; the dihedral angle between the benzene rings is 40.7 (2)°. The anion also lies on the mirror plane and both di­chloro­methane mol­ecules are disordered across the mirror plane over two equally occupied orientations. In the crystal, the cations are linked to the anions via C—H⋯Br hydrogen bonds.
PMCID: PMC4257239  PMID: 25484824
Arduengo-type carbene; C—H⋯Br hydrogen bond; crystal structure
2.  Bis{μ-[(di­phenyl­phosphor­yl)meth­yl](phen­yl)bis­(1H-pyrazol-1-yl)boranuido}dilithium 
The title compound, [Li2(C25H23BN4OP)2], features a centrosymmetric dimeric complex. The four-memberered Li2O2 ring is exactly planar due to symmetry. The Li atom is four-coordinated by two O atoms and by two N atoms of two different pyrazole rings. The dihedral angle between two pyrazole rings bonded to the same B atom is 45.66 (9)°. The B—N—N—Li—N—N metalla ring adopts a boat conformation. The crystal packing is stabilized by van der Waals inter­actions only.
PMCID: PMC4051015  PMID: 24940216
3.  1,3-Bis(3-tert-butyl-2-hy­droxy-5-meth­oxy­benz­yl)hexa­hydro­pyrimidin-5-ol monohydrate 
The asymmetric unit of the title compound, C28H42N2O5·H2O, consists of one half of the organic mol­ecule and one half-mol­ecule of water, both of which are located on a mirror plane which passes through the central C atoms and the hydroxyl group of the heterocyclic system. The hydroxyl group at the central ring is disordered over two equally occupied positions. The six-membered ring adopts a chair conformation, and the 2-hy­droxy­benzyl substituents occupy the sterically preferred equatorial positions. The aromatic rings make dihedral angles of 75.57 (9)° with the mean plane of the heterocyclic ring. The dihedral angle between the two aromatic rings is 19.18 (10)°. The mol­ecular structure features two intra­molecular phenolic O—H⋯N hydrogen bonds with graph-set motif S(6). In the crystal, mol­ecules are connected via O—H⋯O hydrogen bonds into zigzag chains running along the a-axis direction.
PMCID: PMC4051104  PMID: 24940265
4.  Tetra­kis(2,3,5,5-tetra­methyl­hexen-2-yl)silane 
In the title compound, C40H76Si, the Si atom is located on a special position of site symmetry -4. Thus, there is just a quarter of a mol­ecule in the asymmetric unit. The C=C double bonds exhibit a trans configuration. The Si atom and the tert-butyl group are located on the same side of the plane formed by the C=C double bond and its four substituents. The crystal packing shows no short contacts between the mol­ecules and despite the low crystal density (0.980 Mg m−3), there are no significant voids in the structure.
PMCID: PMC3998395  PMID: 24765057
5.  Redetermination of 1,3,6,8-tetra­aza­tri­cyclo­[,8]dodeca­ne 
The structure of the title compound, C8H16N4, which consists of four fused seven-membered rings, has been redetermined at 173 K. This redetermination corrects the orientation of two H atoms, which were located at unrealistic positions in the original room-temperature study [Murray-Rust (1974 ▶). J. Chem. Soc. Perkin Trans. 2, pp. 1136–1141]. The complete mol­ecule is generated by -42m symmetry, with one quarter of a mol­ecule [one N atom (site symmetry m), two C atoms (one with site symmetry m and the other with site symmetry 2) and two H atoms] in the asymmetric unit. No directional inter­actions beyond van der Waals contacts are apparent in the crystal structure.
PMCID: PMC3998434  PMID: 24764981
6.  6,6′-Dimethyl-2,2′-[imidazolidine-1,3-diyl­bis(methyl­ene)]diphenol 
In the title compound, C19H24N2O2, a di-Mannich base derived from 2-methyl­phenol and 1,3,6,8-tetra­aza­tri­cyclo­[,8]dodecane, the imidazolidine ring adopts a twist conformation, with a twist about the ring N—C bond [C—N—C—C torsion angle = −44.34 (14)°]. The two 2-hy­droxy-3-methyl­benzyl groups are located in trans positions with respect to the imidazolidine fragment. The structure displays two intra­molecular O—H⋯N hydrogen bonds, which each form an S(6) ring motif. In the crystal, the mol­ecules are linked by weak C—H⋯O inter­actions with a bifurcated acceptor, forming a three-dimensional network.
PMCID: PMC3998388  PMID: 24764964
7.  2-[(1H-Benzimidazol-1-yl)meth­yl]phenol benzene hemisolvate 
In the title solvate, C14H12N2O·0.5C6H6, the complete benzene molecule is generated by a crystallographic inversion centre. The dihedral angle between the planes of the benzimidazole moiety and the phenol substituent is 75.28 (3)°. In the crystal, O—H⋯N hydrogen bonds link the mol­ecules into parallel chains propagating along [100]. The mol­ecules are further connected by C—H⋯π inter­actions.
PMCID: PMC3998331  PMID: 24764892
8.  [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
9.  4,4′-Di-tert-butyl-2,2′-[imidazolidine-1,3-diylbis(methyl­ene)]diphenol 
In the title compound, C25H36N2O2, the two tert-butyl-substituted benzene rings are inclined at an angle of 53.5 (3)° to one another. The imidazolidine ring has an envelope conformation with with one of the C atoms of the ethylene fragment as the flap. The structure displays two intra­molecular O—H⋯N hydrogen bonds that generate S(6) ring motifs. The crystal studied was a non-merohedral twin with a fractional contribution of 0.281(6) for the minor domain.
PMCID: PMC3770425  PMID: 24046710
10.  Di-μ-bromido-bis­[(diethyl ether-κO)(2,4,6-tri­methyl­phen­yl)magnesium]: the mesityl Grignard reagent 
The crystal structure of the title compound, [Mg2Br2(C9H11)2(C4H10O)2], features a centrosymmetric two-centre magnesium complex with half a mol­ecule in the asymmetric unit. The Mg atom is in a considerably distorted Br2CO coordination. Bond lengths and angles are comparable with already published values. The crystal packing is stabilized by C—H⋯π inter­actions linking the complexes into sheets parallel to (0-11).
PMCID: PMC3772445  PMID: 24046588
11.  4,4′-Dimethyl-2,2′-{[2,3,3a,4,5,6,7,7a-octa­hydro-1H-benzimidazole-1,3-di­yl]bis­(methyl­ene)}diphenol 
The asymmetric unit of the title compound, C23H30N2O2, contains one half-mol­ecule, with a twofold axis splitting the mol­ecule in two identical halves. The structure of the racemic mixture has been reported previously [Rivera et al. (2009 ▶) J. Chem. Crystallogr. 39, 827–830] but the enanti­omer reported here crystallized in the ortho­rhom­bic space group P21212 (Z = 2), whereas the racemate occurs in the triclinic space group P-1 (Z = 2). The observed mol­ecular conformation is stabilized by two intra­molecular O—H⋯N hydrogen bonds, which generate rings with graph-set motif S(6). In the crystal, mol­ecules are linked via non-classical C—H⋯O inter­actions, which stack the mol­ecules along the b axis.
PMCID: PMC3772489  PMID: 24046632
12.  Tetra­aceto­nitrile­lithium tetra­iso­thio­cyanato­borate 
The crystal structure of the title salt, [Li(CH3CN)4][B(NCS)4], is composed of discrete cations and anions. Both the Li and B atoms show a tetra­hedral coordination by four equal ligands. The aceto­nitrile and iso­thio­cyanate ligands are linear. The bond angles at the B atom are close to the ideal tetra­hedral value [108.92 (18)–109.94 (16)°], but the bond angles at the Li atom show larger deviations [106.15 (17)–113.70 (17)°].
PMCID: PMC3647800  PMID: 23723766
13.  4-Nitro­phenyl 2-chloro­benzoate 
The aromatic rings in the title compound, C13H8ClNO4, enclose a dihedral angle of 39.53 (3)°. The nitro group is almost coplanar with the ring to which it is attached [dihedral angle = 4.31 (1)°]. In the crystal, mol­ecules are connected by C—H⋯O hydrogen bonds into chains running along [001].
PMCID: PMC3588303  PMID: 23476475
14.  Sodium penta­fluoro­phenyl­borate 
The crystal structure of the title compound, Na[(C6F5)BH3], is composed of discrete anions and cations. The sodium cations are surrounded by four anions with three short Na⋯B [2.848 (8), 2.842 (7) and 2.868 (8) Å] and two short Na⋯F contacts [2.348 (5) and 2.392 (5) Å], forming a three-dimensional network. The anion is the first structural example of a pentafluorophenyl ring carrying a BH3 group.
PMCID: PMC3515123  PMID: 23284350
15.  rac-4-Chloro-2-[({2-[(3-chloro-6-hy­droxy-2,4-dimethyl­benz­yl)(meth­yl)amino]­prop­yl}(meth­yl)amino)­meth­yl]-3,5-dimethyl­phenol 
The title compound, C23H32Cl2N2O2, a potential chiral ligand for coordination chemistry, was prepared by a two-step reaction. The mol­ecule is located on a crystallographic centre of inversion. As a result, the methyl group bonded to the methyl­ene group is disordered over two equally occupied positions, sharing the same site as the H atom of the chiral C atom. As a further consequence of the crystallographic centrosymmetry, the 1,2-diamino­propane unit adopts an anti­periplanar conformation and the two benzene rings are coplanar. The central chain is in an all-trans arrangement. An intra­molecular O—H⋯N hydrogen bond makes an S(6) ring motif. A C—H⋯π inter­action links the mol­ecules into one-dimensional chains along the [001] direction.
PMCID: PMC3470356  PMID: 23125769
16.  Methyl 2-oxo-2H-chromene-3-carboxyl­ate 
The title compound, C11H8O4, features an almost planar mol­ecule (r.m.s. deviation = 0.033 Å for all non-H atoms). In the crystal, the mol­ecules are linked via C—H⋯O hydrogen bonds, forming two-dimensional networks lying parallel to (1-21).
PMCID: PMC3470378  PMID: 23125791
17.  Intra- and inter­molecular proton transfer in 2,6-diamino­pyridinium 4-hy­droxy­pyridin-1-ium-2,6-dicarboxyl­ate 
Chelidamic acid (4-hy­droxy­pyridine-2,6-dicarb­oxy­lic acid) and 2,6-diamino­pyridine react to form the title salt, C5H8N3 +·C7H4NO5 −; there are two formula units in the asymmetric unit. The pyridine N atom of 2,6-diamino­pyridine is protonated whereas chelidamic acid is deprotonated at both carboxyl­ate groups but protonated at the N atom; the reaction involves intra- and inter­molecular proton transfer. In the crystal, each 2,6-diamino­pyridinium cation participates in five strong N—H⋯O hydrogen bonds (including one bifurcated hydrogen bond). The crystal structure also features strong O—H⋯O hydrogen bonds between the chelidamate anions, leading to chains along the a axis.
PMCID: PMC3470218  PMID: 23125662
18.  2,6-Diacetyl­pyridine–resorcinol (1/1) 
The title co-crystal, C9H9NO2·C6H6O2, is composed of one 2,6-diacetyl­pyridine mol­ecule and one resorcinol mol­ecule as the asymmetric unit. In the 2,6-diacetyl­pyridine mol­ecule, the two carbonyl groups are anti­periplanar to the pyridine N atom. In the crystal, the 2,6-diacetyl­pyridine and resorcinol mol­ecules are connected by two O—H⋯O hydrogen bonds, forming planar chains of alternating components running along [120].
PMCID: PMC3435719  PMID: 22969590
19.  Redetermination of (acetonitrile-κN)dicarbon­yl(η5-cyclo­penta­dien­yl)iron(II) tetra­fluoridoborate 
The crystal structure of the title compound, [Fe(C5H5)(CH3CN)(CO)2]BF4, of which only the coordinates of the non-H atoms of the cation have previously been reported [Fadel et al. (1979 ▶). Z. Anorg. Allg. Chem. 453, 98–106] has been redetermined. The FeII atom in the complex cation is coordinated by a cyclo­penta­dienyl ring, two carbonyl ligands and an acetonitrile mol­ecule displaying a three-legged piano stool structure. Three of the four F atoms of the BF4 − anion are disordered over two sets of sites, with a site-occupancy factor of 0.709 (10) for the major occupied site.
PMCID: PMC3393217  PMID: 22807785
20.  Butane-1,4-diyl bis­(pyridine-3-carboxyl­ate) 
Mol­ecules of the title compound (alternative name: butane-1,4-diyl dinicotinate), C16H16N2O4, lie on a inversion centre, located at the mid-point of the central C—C bond of the aliphatic chain, giving one half-mol­ecule per asymmetric unit. The butane chain adopts an all-trans conformation. The dihedral angle between the mean plane of the butane-3-carboxyl­ate group [for the non-H atoms, maximum deviation = 0.0871 (15) Å] and the pyridine ring is 10.83 (7)°. In the crystal, mol­ecules lie in planes parallel to (122). The structure features weak π–π inter­actions with a centroid–centroid distance of 3.9281 (11) Å.
PMCID: PMC3393279  PMID: 22807836
21.  A triclinic polymorph of bis­(μ-di-tert-butyl­phosphanido)bis­[(di-tert-butyl­phosphane)palladium(I)] 
A new polymorph of the title compound, [Pd2(C8H18P)2(C8H19P)2], has been found. It belongs to the triclinic P-1 space group, whereas the known form [Leoni, Sommovigo, Pasquali, Sabatino & Braga (1992 ▶), J. Organo­met. Chem. 423, 263–270] crystallizes in the monoclinic C2/c space group. The title compound features a dinuclear palladium complex with a planar central Pd2(μ-P)2 core (r.m.s. deviation = 0.003 Å). The Pd—Pd distance of 2.5988 (5) Å is within the range of a PdI—PdI bond. The mol­ecules of both polymorphs are located on a crystallographic centre of inversion. The mol­ecular conformations of the two polymorphs are essentially identical. The crystal packing patterns, on the other hand, are slightly different.
PMCID: PMC3379177  PMID: 22719375
22.  1,3-Bis(2,6-diisopropyl­phen­yl)-1H-imidazol-3-ium chloride dichloro­methane disolvate 
In the title compound, C27H37N2 +·Cl−·2CH2Cl2, the cation and the anion are each located on a crystallographic mirror plane. Both of the dichloro­methane solvent mol­ecules show a disorder across a mirror plane over two equally occupied positions. Additionally, one isopropyl group is also disordered. In the crystal, the cations are connected to the chloride ions via C—H⋯Cl hydrogen bonds.
PMCID: PMC3379413  PMID: 22719611
23.  1,3-Bis(2,6-diisopropyl­phen­yl)-1H-imidazol-3-ium bromide dichloro­methane disolvate 
In the title compound, C27H37N2 +·Br−·2CH2Cl2, both the cation and the anion are located on a crystallographic mirror plane. Both of the dichloro­methane solvent mol­ecules show a disorder across a mirror plane over two equally occupied positions. In the crystal, the cations are connnected to the bromide ions via C—H⋯Br hydrogen bonds.
PMCID: PMC3379414  PMID: 22719612
24.  Poly[[μ-ethane-1,2-diyl bis­(pyridine-3-carboxyl­ate)](μ-tetra­fluorido­borato)silver(I)] 
In the title compound, [Ag(BF4)(C14H12N2O4)]n, the coordination of the Ag+ ion is trigonal–bipyramidal with the N atoms of two ethane-1,2-diyl bis­(pyridine-3-carboxyl­ate) ligands in the apical positions and three F atoms belonging to different tetra­fluorido­borate anions in the equatorial plane. The material consists of infinite chains of [Ag(C14H12N2O4)] units running along [001], held together by BF4 − bridging anions.
PMCID: PMC3344420  PMID: 22590182
25.  Iodido(tri-tert-butyl­phosphane-κP)gold(I) 
The AuI atom of the title compound, [AuI(C12H27P)], shows an almost linear coordination, with a P—Au—I angle of 178.52 (3)° [Au—P = 2.2723 (14) Å and Au—I = 2.5626 (6) Å].
PMCID: PMC3344423  PMID: 22590185

Results 1-25 (135)