Information card for entry 4331100

Structure parameters

• Formula: C47 H40 N2 P2
• Calculated formula: C47 H40 N2 P2
• SMILES: C(c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(CP(c3ccccc3)c3ccccc3)[nH]2)[nH]1)P(c1ccccc1)c1ccccc1
• 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: 28.352 ± 0.003 Å
• b: 10.4594 ± 0.0011 Å
• c: 26.729 ± 0.003 Å
• α: 90°
• β: 103.113 ± 0.003°
• γ: 90°
• Cell volume: 7719.7 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.1284
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No