Information card for entry 4070893

Structure parameters

• Formula: C17 H36 B9 N3 Zr
• Calculated formula: C17 H36 B9 N3 Zr
• SMILES: [Zr]1234(N(C)C)(N(C)C)([NH](C)C)[C]567([CH]891[BH]1%103[BH]3%114[BH]426[BH]26%11[BH]%11%103[BH]381[BH]179[BH]542[BH]6%1131)C1=CCc2c1cccc2
• Title of publication: Synthesis, Structural Characterization, and Reactivity of Group 4 Metal Complexes Derived from 1-Indenyl-1,2-carborane
• Authors of publication: Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1157
• a: 15.196 ± 0.003 Å
• b: 9.917 ± 0.002 Å
• c: 16.573 ± 0.003 Å
• α: 90°
• β: 107.43 ± 0.03°
• γ: 90°
• Cell volume: 2382.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No