Information card for entry 1560539

Structure parameters

• Formula: C14 H30 B10
• Calculated formula: C14 H30 B10
• SMILES: [C]12345[C]678(C(=CC(=C1)C(C)(C)C)C(C)(C)C)[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: Tandem [4 + 2]/[2 + 2] cycloaddition of o-carboryne with enynes: facile construction of carborane-fused tricyclics
• Authors of publication: Zhang, Jie; Xie, Zuowei
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 5616 - 5620
• a: 11.1066 ± 0.0008 Å
• b: 27.939 ± 0.002 Å
• c: 12.8423 ± 0.0009 Å
• α: 90°
• β: 90.244 ± 0.002°
• γ: 90°
• Cell volume: 3985 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1124
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2125
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No