Information card for entry 7132435

Structure parameters

• Formula: C4 H22 B20 O2
• Calculated formula: C4 H22 B20 O2
• SMILES: O[B]1234[BH]567[CH]89%10[CH]%11%12%13[BH]%1458[BH]516[BH]1%11%14[B]635([BH]354[BH]279[BH]%10%123[BH]%13165)[B]1234[B]567(O)[BH]89%10[CH]%11%12%13[CH]%14%15%16[BH]%178%11[BH]159[BH]2%14%17[BH]14%16[BH]237[BH]6%10%12[BH]%13%1512
• Title of publication: 9,9'-Bis-<i>o</i>-carboranes: synthesis and exploration of properties.
• Authors of publication: Chen, Feijing; Guo, Wenjing; Ma, Yan-Na; Chen, Xuenian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 614 - 617
• a: 12.3573 ± 0.0003 Å
• b: 12.905 ± 0.0003 Å
• c: 13.124 ± 0.0003 Å
• α: 90°
• β: 112.213 ± 0.003°
• γ: 90°
• Cell volume: 1937.57 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.08
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No