Information card for entry 4104086

Structure parameters

• Formula: C28.5 H39 B10 N Zr
• Calculated formula: C28.5 H35 B10 N Zr
• 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: 10.2301 ± 0.0017 Å
• b: 18.885 ± 0.003 Å
• c: 16.192 ± 0.003 Å
• α: 90°
• β: 100.104 ± 0.003°
• γ: 90°
• Cell volume: 3079.7 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No