Information card for entry 4119426

Structure parameters

• Formula: C28 H30 B N S
• Calculated formula: C28 H30 B N S
• SMILES: s1c2c3c([B](c4c(cc(C)cc4C)C)(c4c(cc(C)cc4C)C)[n]2cc1C)cccc3
• 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: 17.753 ± 0.004 Å
• b: 7.8595 ± 0.0012 Å
• c: 16.398 ± 0.002 Å
• α: 90°
• β: 93.213 ± 0.011°
• γ: 90°
• Cell volume: 2284.4 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1441
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No