Information card for entry 4025963

Structure parameters

• Formula: C32 H32 B10
• Calculated formula: C32 H32 B10
• SMILES: [C]1234([C]567(c8ccc(C#Cc9ccc(C)cc9)cc8)[BH]891[BH]1%10%11[BH]%12%13%14[BH]%15%16%17[BH]5%12([BH]46%17[BH]42%15[BH]1%13%16[BH]38%104)[BH]79%11%14)c1ccc(C#Cc2ccc(cc2)C)cc1
• Title of publication: Multicolor Tuning of Aggregation-Induced Emission through Substituent Variation of Diphenyl-o-carborane
• Authors of publication: Kenta Kokado; Yoshiki Chujo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 316 - 319
• a: 8.2198 ± 0.001 Å
• b: 10.281 ± 0.0014 Å
• c: 18.703 ± 0.003 Å
• α: 99.832 ± 0.005°
• β: 91.778 ± 0.005°
• γ: 110.184 ± 0.004°
• Cell volume: 1454.8 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1894
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.2848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No