Information card for entry 4119427

Structure parameters

• Formula: C31 H30 B N O
• Calculated formula: C31 H30 B N O
• SMILES: o1c2[n]([B](c3ccccc23)(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c2c1cccc2
• Title of publication: Photo- and Thermal-Induced Multistructural Transformation of 2-Phenylazolyl Chelate Boron Compounds
• Authors of publication: Ying-Li Rao; Hazem Amarne; Leanne D. Chen; Matthew L. Brown; Nicholas J. Mosey; Suning Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3407 - 3410
• a: 8.2008 ± 0.0007 Å
• b: 9.0915 ± 0.0006 Å
• c: 32.588 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2429.7 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2027
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.2518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No