Information card for entry 7033665

Structure parameters

• Chemical name: (6-Diphenyphosphancarbonylpyridin-2-yl)diphenylphosphanylmethanone
• Formula: C31 H23 N O2 P2
• Calculated formula: C31 H23 N O2 P2
• SMILES: P(c1ccccc1)(c1ccccc1)C(=O)c1nc(ccc1)C(=O)P(c1ccccc1)c1ccccc1
• Title of publication: A phosphomide based PNP ligand, 2,6-{Ph2PC(O)}2(C5H3N), showing PP, PNP and PNO coordination modes.
• Authors of publication: Kumar, Pawan; Kashid, Vitthalrao S.; Reddi, Yernaidu; Mague, Joel T.; Sunoj, Raghavan B.; Balakrishna, Maravanji S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 9
• Pages of publication: 4167 - 4179
• a: 15.773 ± 0.0015 Å
• b: 9.3471 ± 0.0009 Å
• c: 18.1249 ± 0.0017 Å
• α: 90°
• β: 102.011 ± 0.001°
• γ: 90°
• Cell volume: 2613.7 ± 0.4 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 2 K
• Number of distinct elements: 5
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No