Information card for entry 4104087

Structure parameters

• Formula: C27 H39 B10 N Zr
• Calculated formula: C27 H39 B10 N Zr
• SMILES: [Zr]123456789([C]%10%11%12%13[C]%14%15%16(C(=C1CC)CC)[BH]1%17%13[BH]%13%18%16[BH]%16%19%14[BH]%14%10%15[BH]%10%15%19[BH]%19%18%16[BH]%13%16%17[BH]%13%111[BH]%12%14%10[BH]%13%15%19%16)([cH]1[cH]2[cH]3[cH]9[cH]41)([cH]1[cH]5[cH]6[cH]7[cH]81)C#[N]c1c(cccc1C)C
• 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: 8.217 ± 0.0002 Å
• b: 9.3974 ± 0.0002 Å
• c: 21.2212 ± 0.0006 Å
• α: 96.417 ± 0.001°
• β: 95.858 ± 0.001°
• γ: 110.434 ± 0.001°
• Cell volume: 1508.32 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No