Information card for entry 4309896

Structure parameters

• Formula: C39 H41 B10 N Ni O2 P2
• Calculated formula: C39 H41 B10 N Ni O2 P2
• SMILES: [Ni]1234([CH]567[BH]891[BH]1%105[BH]5%116[BH]627[BH]27%11[BH]%11%105[BH]591[BH]138[BH]462[BH]7%1151)(C#[O])C#[O].N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Nickel-Monocarbollide Complexes by Oxidative Insertion
• Authors of publication: Thomas D. McGrath; Andreas Franken; Jason A. Kautz; F. Gordon A. Stone
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8135 - 8144
• a: 14.542 ± 0.002 Å
• b: 18.249 ± 0.004 Å
• c: 15.482 ± 0.003 Å
• α: 90°
• β: 101.796 ± 0.008°
• γ: 90°
• Cell volume: 4021.8 ± 1.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No