Information card for entry 4117472

Structure parameters

• Formula: C18 H30 B10 O
• Calculated formula: C18 H30 B10 O
• SMILES: O(CC1=C([C]2345[C]678(C(=C1CC)CC)[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)c1ccccc1)C
• Title of publication: Transition-Metal-Promoted or -Catalyzed Exocyclic Alkyne Insertion via Zirconacyclopentene with Carborane Auxiliary: Formation of Symmetric or Unsymmetric Benzocarboranes
• Authors of publication: Shikuo Ren; Zaozao Qiu; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 3242 - 3254
• a: 11.337 ± 0.0019 Å
• b: 10.6235 ± 0.0018 Å
• c: 19.108 ± 0.003 Å
• α: 90°
• β: 106.542 ± 0.003°
• γ: 90°
• Cell volume: 2206.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No