Information card for entry 4070894

Structure parameters

• Formula: C17 H36 B9 Hf N3
• Calculated formula: C17 H36 B9 Hf N3
• SMILES: [Hf]1234(N(C)C)(N(C)C)([NH](C)C)[BH]567[BH]891[BH]1%102[BH]2%119[BH]968[BH]685[BH]5%12%13[BH]12([BH]%11965)[C]3%10%12([CH]478%13)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: 15.551 ± 0.003 Å
• b: 10.17 ± 0.002 Å
• c: 19.253 ± 0.004 Å
• α: 90°
• β: 122.79 ± 0.03°
• γ: 90°
• Cell volume: 2559.8 ± 1.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2076
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No