Information card for entry 4119425

Structure parameters

• Formula: C31 H30 B N S
• Calculated formula: C31 H30 B N S
• SMILES: N12B(Cc3c(c(cc(c3)C)C)c3c(C2Sc2c1cccc2)cccc3)c1c(cc(cc1C)C)C
• 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: 8.6 ± 0.0012 Å
• b: 10.6067 ± 0.0015 Å
• c: 14.2 ± 0.002 Å
• α: 87.273 ± 0.002°
• β: 83.391 ± 0.002°
• γ: 75.733 ± 0.002°
• Cell volume: 1246.8 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No