Information card for entry 4088547

Structure parameters

• Formula: C28 H36 B20 Br2
• Calculated formula: C28 H36 B20 Br2
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]452[BH]21%11[BH]18%10[C]69(c6ccc(cc6)Br)[BH]521[C]734c1ccc(cc1)c1ccc([C]234[BH]567[BH]89%10[BH]%11%125[BH]5%138[BH]8%149[BH]26%10[BH]238[BH]35%14[BH]5%11%13[C]7%12(c6ccc(Br)cc6)[BH]4235)cc1
• Title of publication: Novel Dimeric o-Carboranyl Triarylborane: Intriguing Ratiometric Color-Tunable Sensor via Aggregation-Induced Emission by Fluoride Anions
• Authors of publication: Choi, Byung Hoon; Lee, Ji Hye; Hwang, Hyonseok; Lee, Kang Mun; Park, Myung Hwan
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1771
• a: 21.3146 ± 0.0016 Å
• b: 14.7729 ± 0.0011 Å
• c: 11.4903 ± 0.0009 Å
• α: 90°
• β: 96.186 ± 0.005°
• γ: 90°
• Cell volume: 3597 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0811
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No