Information card for entry 7154989

Structure parameters

• Formula: C21 H20 B N
• Calculated formula: C21 H20 B N
• SMILES: c12NB(C=Cc2cc2c(c1)cccc2)c1c(cc(cc1C)C)C
• 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: 7.44538 ± 0.00009 Å
• b: 7.11221 ± 0.00008 Å
• c: 15.95865 ± 0.00019 Å
• α: 90°
• β: 94.8062 ± 0.0011°
• γ: 90°
• Cell volume: 842.089 ± 0.017 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No