Information card for entry 7155060

Structure parameters

• Formula: C18 H13 B N2 O2
• Calculated formula: C18 H13 B N2 O2
• SMILES: c12NB(C=Cc2cc2c(c1)cccc2)c1ccc(cc1)N(=O)=O
• Title of publication: Innocent BN bond substitution in anthracene derivatives.
• Authors of publication: van de Wouw, H. L.; Lee, J. Y.; Siegler, M. A.; Klausen, R. S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3256 - 3263
• a: 7.35557 ± 0.00013 Å
• b: 5.95525 ± 0.00011 Å
• c: 31.4266 ± 0.0006 Å
• α: 90°
• β: 90.5796 ± 0.0017°
• γ: 90°
• Cell volume: 1376.55 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No