Information card for entry 7029282

Structure parameters

• Formula: C30 H50 B20
• Calculated formula: C30 H50 B20
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%10[BH]%1091[BH]168[BH]685[C]23([C]47%116c2ccc([C]3456[BH]79%11[BH]%13%143[BH]3%157[BH]7%169[BH]94%11[BH]4%11%16[BH]%16%157[BH]7%143[BH]35%13[C]694(c4ccc(cc4)CCCC)[BH]%11%1673)cc2)(c2ccc(cc2)CCCC)[BH]%12%1018
• Title of publication: Through-space charge transfer and emission color tuning of di-o-carborane substituted benzene.
• Authors of publication: Bae, Hye Jin; Kim, Hyungjun; Lee, Kang Mun; Kim, Taewon; Lee, Yoon Sup; Do, Youngkyu; Lee, Min Hyung
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 13
• Pages of publication: 4978 - 4985
• a: 11.932 ± 0.002 Å
• b: 13.89 ± 0.002 Å
• c: 13.636 ± 0.002 Å
• α: 90°
• β: 114.132 ± 0.011°
• γ: 90°
• Cell volume: 2062.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2531
• Weighted residual factors for all reflections included in the refinement: 0.2733
• 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