Information card for entry 4088546

Structure parameters

• Formula: C66 H84 B22 Cl4
• Calculated formula: C66 H84 B22 Cl4
• SMILES: [B](c1ccc([C]234[BH]567[BH]892[BH]2%106[BH]6%115[BH]5%122[BH]28%10[BH]8%10%12[BH]%1265[C]8(c5ccc(cc5)c5ccc([C]68%13[BH]%14%15%16[BH]%17%18%19[BH]%20%21%22[BH]%23%24%25[BH]%26%17%20[BH]%17%14%18[BH]%14%23%26[BH]6%15%17[BH]8%25%14[C]%21%24(c6ccc([B](c8c(cc(cc8C)C)C)c8c(cc(cc8C)C)C)cc6)[BH]%13%16%19%22)cc5)([BH]392%10)[BH]47%11%12)cc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl.ClCCl
• 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: 14.5822 ± 0.0015 Å
• b: 13.5478 ± 0.0014 Å
• c: 38.859 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7676.9 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1513
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2527
• Weighted residual factors for all reflections included in the refinement: 0.2698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No