Information card for entry 4087270

Structure parameters

• Formula: C37 H54 B20
• Calculated formula: C37 H54 B20
• SMILES: [C]1234([C]567(c8ccc(cc8)CCCC)[BH]89%10[BH]%11%125[BH]5%138[BH]8%149[BH]16%10[BH]13%14[BH]3%138[BH]6%125[BH]27%11[BH]4136)c1ccc2c(c1)Cc1c2ccc([C]2345[C]678(c9ccc(cc9)CCCC)[BH]9%10%11[BH]%1226[BH]269[BH]9%13%10[BH]%107%11[BH]7%11%13[BH]%1369[BH]3%122[BH]5%11%13[BH]48%107)c1
• Title of publication: Biphenyl- and Fluorene-Based o-Carboranyl Compounds: Alteration of Photophysical Properties by Distortion of Biphenyl Rings
• Authors of publication: Shin, Nara; Yu, Seokhyeon; Lee, Ji Hye; Hwang, Hyonseok; Lee, Kang Mun
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 8
• Pages of publication: 1522
• a: 28.0029 ± 0.0012 Å
• b: 11.3685 ± 0.0005 Å
• c: 30.7312 ± 0.0018 Å
• α: 90°
• β: 116.03 ± 0.002°
• γ: 90°
• Cell volume: 8790.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2205
• Weighted residual factors for all reflections included in the refinement: 0.2653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No