Information card for entry 4331106

Structure parameters

• Formula: C30 H26 I N Ni P2
• Calculated formula: C30 H26 I N Ni P2
• SMILES: C1c2ccc3C[P](c4ccccc4)(c4ccccc4)[Ni](n23)([P]1(c1ccccc1)c1ccccc1)I
• 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: 14.436 ± 0.005 Å
• b: 16.639 ± 0.005 Å
• c: 11.587 ± 0.005 Å
• α: 90 ± 0.005°
• β: 107.151 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2659.4 ± 1.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No