Information card for entry 4068434

Structure parameters

• Formula: C54 H75 B N2 Ni P2
• Calculated formula: C54 H75 B N2 Ni P2
• SMILES: [Ni]12([P](CCC2CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[N]#CCCNc1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Regioselective Hydroamination of Acrylonitrile Catalyzed by Cationic Pincer Complexes of Nickel(II)
• Authors of publication: Castonguay, Annie; Spasyuk, Denis M.; Madern, Nathalie; Beauchamp, André L.; Zargarian, Davit
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 2134
• a: 18.722 ± 0.0003 Å
• b: 18.4056 ± 0.0003 Å
• c: 28.488 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9816.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No