Information card for entry 2231243

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)naphtho[1,8-<i>de</i>][1,3,2]diazaborinane
• Formula: C16 H12 B Cl N2
• Calculated formula: C16 H12 B Cl N2
• SMILES: Clc1ccc(cc1)B1Nc2cccc3cccc(N1)c23
• Title of publication: 2-(4-Chlorophenyl)naphtho[1,8-<i>de</i>][1,3,2]diazaborinane
• Authors of publication: Akerman, Matthew P.; Robinson, Ross S.; Slabber, Cathryn A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1873
• a: 4.7165 ± 0.0002 Å
• b: 10.2815 ± 0.0004 Å
• c: 13.5711 ± 0.0006 Å
• α: 90°
• β: 96.555 ± 0.004°
• γ: 90°
• Cell volume: 653.8 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No