Information card for entry 4084690

Structure parameters

• Formula: C27 H32 B N S
• Calculated formula: C27 H32 B N S
• SMILES: S1C(N(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c2ccccc12)(C)C
• Title of publication: Benzothiaoline Three-Coordinated Organoboron Compounds with a B═N Bond: Dual Emission and Temperature-Dependent Excimer Fluorescence
• Authors of publication: Mellerup, Soren K.; Wang, Suning
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5483
• a: 8.2647 ± 0.0001 Å
• b: 22.7678 ± 0.0003 Å
• c: 12.2313 ± 0.0002 Å
• α: 90°
• β: 92.444 ± 0.001°
• γ: 90°
• Cell volume: 2299.46 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No