Information card for entry 4326656

Structure parameters

• Formula: C38 H30 Cl8 N4 P2 Pd
• Calculated formula: C38 H30 Cl8 N4 P2 Pd
• SMILES: [Pd]1([P](c2nccn2c2ccccc2n2ccnc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Flexible Diphosphine Ligands with Overall Charges of 0, +1, and +2: Critical Role of the Electrostatics in Favoring Trans over Cis Coordination
• Authors of publication: Yves Canac; Nathalie Debono; Christine Lepetit; Carine Duhayon; Remi Chauvin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10810 - 10819
• a: 12.7655 ± 0.0004 Å
• b: 16.829 ± 0.0005 Å
• c: 18.7918 ± 0.0006 Å
• α: 90°
• β: 94.954 ± 0.003°
• γ: 90°
• Cell volume: 4022 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• 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: 0.0783
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections included in the refinement: 0.0347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1326
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No