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Acetonitrile-[2-(1-{bis-[2,4,6-tris-(trifluoro-meth-yl)phen-yl]phosphan-yloxy}-1-methyl-eth-yl)pyridine]-methyl-palladium(II) hexa-fluoridoanti-monate dichloro-methane hemisolvate.

ABSTRACT: In the title compound, [Pd(CH(3))(C(26)H(14)F(18)NOP)(C(2)H(3)N)][SbF(6)]·0.5CH(2)Cl(2), the Pd(2+) cation has a distorted square-planar environment, being coordinated by the acetonitrile [Pd-N = 2.078 (8) Å] and methyl [Pd-C = 2.052 (9) Å] groups and the bidentate ligand 2-(1-{bis-[2,4,6-tris-(trifluoro-meth-yl)phen-yl]phosphan-yloxy}-1-methyl-eth-yl)pyridine (L). In L, one -CF(3) group is rotationally disordered between two orientations in a 1:1 ratio. The solvent mol-ecule was treated as disordered between two positions related by an inversion center with occupancies fixed at 0.5. The crystal packing exhibits weak inter-molecular C-H⋯F contacts.

SUBMITTER: Li L

PROVIDER: S-EPMC3051981 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Acetonitrile-[2-({bis[2,4,6-tris-(trifluorido-meth-yl)phen-yl]phosphan-yloxy}meth-yl)pyridine]-meth-ylpalladium(II) hexa-fluoro-anti-monate dichloro-methane hemisolvate.

Project description:In the title compound, [Pd(CH(3))(C(24)H(10)F(18)NOP)(CH(3)CN)][SbF(6)]·0.5CH(2)Cl(2), the Pd(II) atom has a distorted square-planar environment being coordinated by an acetonitrile N atom [Pd-N = 2.079 (3) Å], a methyl C atom [Pd-C = 2.047 (4) Å] and the bidentate ligand 2-({[2,4,6-tris-(trifluoro-meth-yl)phen-yl]phosphan-yloxy}meth-yl)pyridine (L). In L, the short distance of 3.621 (3) Å between the centroids of pyridine and benzene rings indicates the presence of a π-π inter-action. The crystal packing exhibits weak inter-molecular C-H⋯F contacts. The solvent mol-ecule has been treated as disordered between two positions of equal occupancy related by an inversion center.

| S-EPMC3051961 | biostudies-literature

4,6-Bis(diphenyl-phosphan-yl)-2,8-di-methyl-phenoxathiin dichloro-methane monosolvate.

Project description:The title compound, C(38)H(30)OP(2)S·CH(2)Cl(2), belongs to the xanthene family of ligands containing S- and O-donor atoms in the central heterocylic ring. Positions 2 and 8 on the xanthene backbone are functionalized with methyl groups to allow for the selective functionalization of the backbone at positions 4 and 6 with diphenyl-phosphanyl units. The title compound shows a significant 'roof-like' bending along the axis of planarity involving the O- and S-donor atoms and the benzene rings, resulting in a dihedral angle between the mean planes of the benzene rings of 32.88?(13)°.

| S-EPMC3344001 | biostudies-literature

{4-[(2,4-Dichloro-benzo-yloxy)meth-yl]-1-phenyl-1H-1,2,3-triazol-5-yl}methyl 2,4-dichloro-benzoate.

Project description:In the title molecule, C(24)H(15)Cl(4)N(3)O(4), the triazole ring makes dihedral angles of 72.02?(12), 81.60?(12) and 73.82?(11)°, respectively, with the adjacent phenyl ring and the two dichloro-benzene rings. In the crystal, a weak C-H?N inter-action, a short Cl?Cl contact [3.307?(2)?Å] and a ?-? stacking inter-action [centroid-centroid distance = 3.568?(4)?Å] are observed. An intra-molecular C-H?O inter-action is also present.

| S-EPMC3201422 | biostudies-literature

[?-Bis(diphenyl-phosphan-yl)acetonitrile-?P:P]bis-[chloridogold(I)].

Project description:The title complex, [Au(2)Cl(2)(C(26)H(21)NP(2))], has an intra-molecular Au?Au inter-action of 3.1669?(4)?Å, but no inter-molecular Au?Au inter-actions in the solid state. The Cl-Au-P bond angle of 176.84?(7)° is slightly distorted from linearity. The P-C bond length to the phenyl group is shorter [1.810?(7)?Å] than the P-C bond length [1.876?(7)?Å] to the bridging carbon, indicative of the flexibility of the bidentate bite of the ligand. The C-C N fragment is essentially linear at 179.5?(9)° and the C N bond length of 1.125?(11)?Å indicates predominantly triple-bond character. In the crystal packing, there are no hydrogen-bonding or aurophilic inter-actions between the mol-ecules.

| S-EPMC3050401 | biostudies-literature

(2E)-1-[2,3-Dichloro-6-methyl-5-(trifluoro-meth-yl)phen-yl]-2-(1-phenyl-ethyl-idene)hydrazine.

Project description:The title compound, C(16)H(13)Cl(2)F(3)N(2), exists in an E conformation with respect to the C=N bond [1.2952?(11)?Å] and the C-N-N=C torsion angle is 175.65?(8)°. The dihedral angle between the benzene rings is 42.09?(4)°. An intra-molecular C-H?F hydrogen bond generates an S(6) ring. In the crystal, the mol-ecules are linked into [101] chains by C-H?F hydrogen bonds.

| S-EPMC3515280 | biostudies-literature

3-(2,4-Dichloro-phen-yl)-5-(4-fluoro-phen-yl)-2-methyl-7-(trifluoro-meth-yl)pyrazolo-[1,5-a]pyrimidine.

Project description:In the title compound, C(20)H(11)Cl(2)F(4)N(3), the central pyrazolo-[1,5-a]pyrimidine unit is almost planar [the mean deviation from the best least-square plane through the nine atoms is 0.006?(2)?Å]. The fluoro-benzene ring is rotated out of this plane by 10.3?(3)°, whereas the dichloro-benzene ring is rotated by 46.2?(3)°. The crystal packing is dominated by Cl?Cl inter-actions of 3.475?(3)?Å and van der Waals inter-actions.

| S-EPMC3344620 | biostudies-literature

2-{(E)-4-[4-(Trifluoro-meth-yl)phen-oxy]but-2-en-yloxy}phenyl N-methyl-carbamate.

Project description:In the title compound, C19H18F3NO4, which was designed and synthesized as a dual-site inhibitor of insect AChE (acetyl-cholinesterase), the dihedral angle between the methyl-carbamate group and the benzene ring is 72.47?(6)°. In the crystal, inversion dimers are linked by pairs of N-H?O hydrogen bonds.

| S-EPMC3588498 | biostudies-literature

trans-Dichloridobis{tris-[4-(trifluoro-methyl)phen-yl]phosphane-?P}palla-dium(II) dichloro-methane monosolvate.

Project description:The title compound, [PdCl2(C21H12F9P)2]·CH2Cl2, crystallizes with two independent complex molecules (each having the Pd(II) atom situated on an inversion centre) and a dichloro-methane molecule in the asymmetric unit. The independent Pd(II) atoms are in perfectly linear orientations of the ligands in mutually trans positions, but distortions of the Cl-Pd-P angles ranging from 86.151?(19) to 93.849?(19)° are evident. The effective cone angles for the tris-[4-(trifluoro-meth-yl)phen-yl]phosphane ligand were calculated to be 159 and 161°. In the crystal, weak C-H?Cl/F inter-actions create a three-dimensional supramolecular network. Loose packing at two of the -CF3 groups resulted in large thermal vibrations which were treated as two-component disorders [occupancy ratios 0.50:0.50 and 0.628?(15):0.372?(15)].

| S-EPMC3588757 | biostudies-literature

3-(Adamantan-1-yl)-4-methyl-1-[(4-phenyl-piperazin-1-yl)meth-yl]-1H-1,2,4-triazole-5(4H)-thione dichloro-methane hemisolvate.

Project description:The asymmetric unit of the title dichloro-methane hemisolvate, C(24)H(33)N(5)S·0.5CH(2)Cl(2), comprises an adamantan-yl/triazole derivative and half a CH(2)Cl(2) mol-ecule of crystallization; the latter is disordered about a twofold axis of symmetry. The piperazine ring has a chair conformation and the two N-bound substituents occupy equatorial positions. The piperazine residue is almost normal to the triazole ring [N-N-C-N torsion angle = -79.9?(3)°] so that to a first approximation, the mol-ecule has an L-shape. Linear supra-molecular chains parallel to [001] are formed via C-H?S inter-actions. Two such chains are linked into a double chain via C-H?Cl inter-actions involving the disordered CH(2)Cl(2) mol-ecules of solvation.

| S-EPMC3379353 | biostudies-literature

2-[4-(Methyl-sulfon-yl)phen-yl]acetonitrile.

Project description:In the title compound, C(9)H(9)NO(2)S, the benzene ring and the acetonitrile group are approximately coplanar, with a C-C-C-C torsion angle of 1.1 (3)° between them. In the crystal, mol-ecules are linked via inter-molecular C-H⋯O hydrogen bonds into layers parallel to (001).

| S-EPMC3052001 | biostudies-literature

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