Information card for entry 2201057

Structure parameters

• Chemical name: trans-Chloro(4-nitrobenzenethiolato-S)bis(triphenylphosphine-P)-palladium(II) 1,2-dichloroethane hemi-solvate
• Formula: C43 H36 Cl2 N O2 P2 Pd S
• Calculated formula: C43 H36 Cl2 N O2 P2 Pd S
• SMILES: c1(ccc(cc1)S[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1)N(=O)=O.ClCCCl
• Title of publication: <i>trans</i>-Chloro(4-nitrobenzenethiolato-<i>S</i>)bis(triphenylphosphine-<i>P</i>)palladium(II) 1,2-dichloroethane hemisolvate at 120K
• Authors of publication: Howie, R. Alan; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: m178 - m180
• a: 19.3836 ± 0.0003 Å
• b: 9.5471 ± 0.0002 Å
• c: 21.7994 ± 0.0004 Å
• α: 90°
• β: 108.164 ± 0.0008°
• γ: 90°
• Cell volume: 3833.11 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes