Information card for entry 1516223

Structure parameters

• Formula: C21 H21 B0.5 N0.5
• Calculated formula: C21 H21 B0.5 N0.5
• SMILES: B(c1ccc(c2cccc3cccc(c23)c2ccc(N(C)C)cc2)cc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Switchable Three-State Fluorescence of a Nonconjugated Donor‒Acceptor Triarylborane
• Authors of publication: Hudson, Zachary M.; Liu, Xiang-Yang; Wang, Suning
• Journal of publication: Organic Letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 300 - 303
• a: 23.245 ± 0.005 Å
• b: 11.539 ± 0.003 Å
• c: 12.288 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3295.9 ± 1.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.263
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.703
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1501901
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No