Information card for entry 4066834

Structure parameters

• Formula: C44 H44 B10 Ni P2
• Calculated formula: C44 H44 B10 Ni P2
• SMILES: [Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[C]2345[C]6781[B]192(c2ccccc2)[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
• Title of publication: Synthesis and Structural Characterization of Group 10 Metal−Carboryne Complexes
• Authors of publication: Qiu, Zaozao; Deng, Liang; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 20
• Pages of publication: 4541
• a: 12.9578 ± 0.0008 Å
• b: 21.0172 ± 0.0013 Å
• c: 15.3983 ± 0.0009 Å
• α: 90°
• β: 92.682 ± 0.001°
• γ: 90°
• Cell volume: 4188.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No