Information card for entry 4104085

Structure parameters

• Formula: C14 H24 B10
• Calculated formula: C14 H24 B10
• SMILES: [C]12345[C]678(C(=C(c9c1cccc9)CC)CC)[BH]192[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, Structure, and Reactivity of Zirconacyclopentene Incorporating a Carboranyl Unit
• Authors of publication: Shikuo Ren; Hoi-Shan Chan; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3862 - 3863
• a: 10.182 ± 0.002 Å
• b: 17.545 ± 0.004 Å
• c: 10.182 ± 0.002 Å
• α: 90°
• β: 107.19°
• γ: 90°
• Cell volume: 1737.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1112
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No