Information card for entry 7003219

Structure parameters

• Formula: C21 H22 Cl2 N P Pd S
• Calculated formula: C21 H22 Cl2 N P Pd S
• SMILES: [Pd]1([N](=P(c2ccccc2)(c2ccccc2)c2ccccc2)CC[S]1C)(Cl)Cl
• Title of publication: Orthopalladation of iminophosphoranes: synthesis, structure and study of stability
• Authors of publication: Bielsa, Raquel; Navarro, Rafael; Soler, Tatiana; Urriolabeitia, Esteban P.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 9
• Pages of publication: 1203 - 1214
• a: 7.9372 ± 0.0005 Å
• b: 16.4538 ± 0.0011 Å
• c: 16.6017 ± 0.0011 Å
• α: 90°
• β: 90.214 ± 0.001°
• γ: 90°
• Cell volume: 2168.1 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No