Information card for entry 4326653

Structure parameters

• Formula: C36 H28 N4 P2
• Calculated formula: C36 H28 N4 P2
• SMILES: n1c(n(cc1)c1ccccc1n1c(ncc1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
• 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: 49.677 ± 0.003 Å
• b: 8.5858 ± 0.0005 Å
• c: 14.3598 ± 0.0009 Å
• α: 90°
• β: 94.008 ± 0.003°
• γ: 90°
• Cell volume: 6109.7 ± 0.6 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• 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: 0.0691
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No