Information card for entry 1560529

Structure parameters

• Formula: C22 H46 B20 Cl2
• Calculated formula: C22 H46 B20 Cl2
• SMILES: ClCCCC1=C2[C@H](C([C]3456[C]7891[BH]1%103[BH]3%114[BH]4%125[BH]567[BH]67%12[BH]%12%114[BH]4%103[BH]381[BH]956[BH]7%1243)(C)C)[C@H]1C(C)(C)[C]3456[C]789(C(=C21)CCCCl)[BH]123[BH]3%104[BH]4%115[BH]567[BH]67%11[BH]%11%104[BH]423[BH]281[BH]956[BH]7%1142
• 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: 11.7538 ± 0.0005 Å
• b: 12.8616 ± 0.0006 Å
• c: 21.8976 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3310.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No