Information card for entry 4104084

Structure parameters

• Formula: C18 H30 B10 Zr
• Calculated formula: C18 H30 B10 Zr
• SMILES: [Zr]123456789([C]%10%11%12%13[C]%14%15%16(C(=C1CC)CC)[BH]1%17%10[BH]%10%18%14[BH]%14%19%15[BH]%15%11%16[BH]%11%16%19[BH]%19%18%14[BH]%14%17%10[BH]%10%121[BH]%13%15%11[BH]%16%19%14%10)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]9[cH]8[cH]7[cH]61
• 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: 26.251 ± 0.002 Å
• b: 9.4449 ± 0.0008 Å
• c: 18.2801 ± 0.0016 Å
• α: 90°
• β: 105.527 ± 0.002°
• γ: 90°
• Cell volume: 4366.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No