Information card for entry 4326654

Structure parameters

• Formula: C44 H40 Cl2 F6 N6 O6 P2 Pd S2
• Calculated formula: C44 H40 Cl2 F6 N6 O6 P2 Pd S2
• SMILES: [Pd]1([P](c2n(cc[n+]2c2ccccc2n2c([P]1(c1ccccc1)c1ccccc1)[n+](cc2)C)C)(c1ccccc1)c1ccccc1)(Cl)Cl.CC#N.CC#N.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F
• 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: 16.8049 ± 0.0004 Å
• b: 16.7864 ± 0.0004 Å
• c: 17.5998 ± 0.0005 Å
• α: 90°
• β: 103.697 ± 0.003°
• γ: 90°
• Cell volume: 4823.6 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 9
• 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: 0.0777
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for all reflections: 0.1283
• Weighted residual factors for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No