Information card for entry 2006923

Structure parameters

• Formula: C8 H9 B N2 O
• Calculated formula: C8 H9 B N2 O
• SMILES: OB1N(N=Cc2ccccc12)C
• Title of publication: A 2-Alkyl Substituted 2,3,1-Benzodiazaborine
• Authors of publication: Robinson, Paul D.; Groziak, Michael P.; Chen, Liya
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 71 - 73
• a: 4.71 ± 0.001 Å
• b: 14.5119 ± 0.0015 Å
• c: 12.212 ± 0.0008 Å
• α: 90°
• β: 100.151 ± 0.01°
• γ: 90°
• Cell volume: 821.6 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0911
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections: 1.006
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No