Information card for entry 1560527

Structure parameters

• Formula: C40 H52 B20
• Calculated formula: C40 H52 B20
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[C]%14279[C]23%11(C(=C3[C@](C%14)([C@@]7(C3=C([C]39%11%14[BH]%15%16%17[BH]%18%19%20[BH]%21%22%23[BH]%243([C]%11%17%20%22C7)[BH]37%23[BH]%11%19%21[BH]%17%16%18[BH]%169%15[BH]%14%243[BH]7%11%17%16)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)[BH]37%13[BH]9%10%12[BH]%1068[BH]615[BH]423[BH]79%106
• 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: 11.3287 ± 0.0004 Å
• b: 11.3287 ± 0.0004 Å
• c: 29.3678 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3264.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No