Information card for entry 4311018

Structure parameters

• Formula: C12 H27 B9 Ni
• Calculated formula: C12 H27 B9 Ni
• SMILES: [Ni]12345678([CH]9%10%11[BH]%12%131[BH]1%149[BH]9%15%10[BH]%102%11[CH]2%113[BH]3%15%10[BH]%10%149[BH]9%121[BH]4%132[BH]%1139%10)[c]1([c]5([c]6([c]7([c]18C)C)C)C)C
• Title of publication: Synthesis, Structure and Dynamics of Nickelacarboranes Incorporating the [nido-7,9-C~2~B~9~H~11~]^2-^ Ligand
• Authors of publication: Bruce E. Hodson; Thomas D. McGrath; F. Gordon A. Stone
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3090 - 3097
• a: 13.276 ± 0.004 Å
• b: 9.526 ± 0.002 Å
• c: 13.8 ± 0.003 Å
• α: 90°
• β: 101.62 ± 0.02°
• γ: 90°
• Cell volume: 1709.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.13
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No