Information card for entry 8104625

Structure parameters

• Formula: C18 H15 B N2 O2
• Calculated formula: C18 H15 B N2 O2
• Title of publication: Crystal structure of methyl 3-(1H-naphtho[1,8-de][1,3,2]diazaborinin-2(3H)-yl)benzoate, C18H15BN2O2
• Authors of publication: Ma, Qiang; Miao, Zong-Cheng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 5
• Pages of publication: 927 - 928
• a: 13.61 ± 0.02 Å
• b: 7.389 ± 0.011 Å
• c: 16.34 ± 0.02 Å
• α: 90°
• β: 113.91 ± 0.02°
• γ: 90°
• Cell volume: 1502 ± 4 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0939
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No