Information card for entry 4331101

Structure parameters

• Formula: C30 H31 N O4 P2
• Calculated formula: C30 H31 N O4 P2
• SMILES: C(c1ccc(CP(=O)(c2ccccc2)c2ccccc2)[nH]1)P(=O)(c1ccccc1)c1ccccc1.O.O
• Title of publication: Pyrrole-Based New Diphosphines: Pd and Ni Complexes Bearing the PNP Pincer Ligand
• Authors of publication: Shanish Kumar; Ganesan Mani; Sukanta Mondal; Pratim Kumar Chattaraj
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12527 - 12539
• a: 9.873 ± 0.003 Å
• b: 13.325 ± 0.004 Å
• c: 22.878 ± 0.007 Å
• α: 91.246 ± 0.01°
• β: 99.788 ± 0.011°
• γ: 109.75 ± 0.009°
• Cell volume: 2781.3 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1528
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No