Information card for entry 7225336

Structure parameters

• Formula: C86 H82 B10 N2
• Calculated formula: C86 H82 B10 N2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]1%18%14[BH]58([BH]9%11%151)[BH]26%17%18)[C]4%13%16([C]37%10%12c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(n2c3ccc(cc3c3cc(ccc23)C(C)(C)C)C(C)(C)C)cc1)c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(n2c3ccc(cc3c3cc(ccc23)C(C)(C)C)C(C)(C)C)cc1
• Title of publication: Blue-shifted emission and enhanced quantum efficiency viaπ-bridge elongation in carbazole-carborane dyads.
• Authors of publication: Wang, Zhaojin; Jiang, Peng; Wang, Tianyu; Moxey, Graeme J.; Cifuentes, Marie P.; Zhang, Chi; Humphrey, Mark G.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 15719 - 15726
• a: 20.1102 ± 0.0008 Å
• b: 26.5248 ± 0.0007 Å
• c: 21.3634 ± 0.0005 Å
• α: 90°
• β: 93.228 ± 0.003°
• γ: 90°
• Cell volume: 11377.6 ± 0.6 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.09
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No