Information card for entry 4326655

Structure parameters

• Formula: C40 H34 F6 N4 O6 P2 S2
• Calculated formula: C40 H34 F6 N4 O6 P2 S2
• SMILES: Cn1c([n+](cc1)c1ccccc1n1c([n+](cc1)C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(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: 30.774 ± 0.003 Å
• b: 12.2594 ± 0.0014 Å
• c: 28.281 ± 0.003 Å
• α: 90°
• β: 105.148 ± 0.004°
• γ: 90°
• Cell volume: 10298.9 ± 1.9 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No