Information card for entry 7154985

Structure parameters

• Formula: C19 H16 B N
• Calculated formula: C19 H16 B N
• SMILES: c12NB(C=Cc2cc2c(c1)cccc2)c1ccc(cc1)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: 5.9219 ± 0.0003 Å
• b: 7.4968 ± 0.0003 Å
• c: 31.318 ± 0.0019 Å
• α: 94.271 ± 0.004°
• β: 91.188 ± 0.004°
• γ: 90.053 ± 0.003°
• Cell volume: 1386.21 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0729
• Weighted residual factors for significantly intense reflections: 0.2349
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No