Information card for entry 4117471

Structure parameters

• Formula: C18 H38 B10
• Calculated formula: C18 H38 B10
• SMILES: [C]12345[C]678(C(C(C)(C)C)=C(CCCC)C(=C1CC)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: 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: 9.7765 ± 0.0017 Å
• b: 10.1792 ± 0.0017 Å
• c: 13.111 ± 0.002 Å
• α: 82.254 ± 0.003°
• β: 81.311 ± 0.003°
• γ: 62.982 ± 0.003°
• Cell volume: 1145.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1338
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No