Information card for entry 1519351

Structure parameters

• Formula: C20 H17 Cl2 N2 P Pd S
• Calculated formula: C20 H17 Cl2 N2 P Pd S
• SMILES: [Pd]1(Cl)([P](Nc2sc3c([n]12)ccc(Cl)c3)(c1ccccc1)c1ccccc1)C
• Title of publication: C20H17Cl2N2PPdS
• Authors of publication: Smith, Martin B.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 1014
• a: 21.0715 ± 0.0003 Å
• b: 8.1962 ± 0.0001 Å
• c: 35.2981 ± 0.0007 Å
• α: 90°
• β: 95.219 ± 0.001°
• γ: 90°
• Cell volume: 6070.93 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0835
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No