Information card for entry 1571442

Structure parameters

• Chemical name: 2
• Formula: C24 H33 B21
• Calculated formula: C24 H33 B21
• SMILES: [C]12345[C]678(c9cc%10c(cc9B1[C]19%11%12[C]%13%14%15(c%16cc%17c(cc%16)cccc%17)[BH]%16%171[BH]1%189[BH]9%19%11[BH]%11%12%13[BH]%12%13%19[BH]%19%189[BH]9%171[BH]1%14%16[BH]%15%11%12[BH]%13%1991)cccc%10)[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: Carborane-arene fused boracyclic analogues of polycyclic aromatic hydrocarbons accessed by intramolecular borylation.
• Authors of publication: Li, Yijie; Tamizmani, Masilamani; Akram, Manjur O.; Martin, Caleb D.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 7568 - 7575
• a: 21.0576 ± 0.0008 Å
• b: 12.2737 ± 0.0005 Å
• c: 23.5735 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6092.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No