Information card for entry 4025961

Structure parameters

• Formula: C35 H28 B10 F12 O
• Calculated formula: C34 H24 B10 F11.757
• SMILES: [C]1234([C]567(c8ccc(cc8)C#Cc8cc(cc(c8)C(F)(F)F)C(F)(F)F)[BH]891[BH]1%103[BH]3%114[BH]425[BH]256[BH]678[BH]791[BH]1%10%11[BH]342[BH]5671)c1ccc(cc1)C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• 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: 11.2296 ± 0.0014 Å
• b: 11.7774 ± 0.0017 Å
• c: 14.126 ± 0.002 Å
• α: 102.296 ± 0.004°
• β: 91.591 ± 0.004°
• γ: 93.968 ± 0.004°
• Cell volume: 1819.3 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No