Information card for entry 2230273

Structure parameters

• Chemical name: {2,2'-[(Benzylazanediyl)dimethylene]diphenolato}(methanolato)boron
• Formula: C22 H22 B N O3
• Calculated formula: C22 H22 B N O3
• SMILES: [B]12([N](Cc3c(O2)cccc3)(Cc2ccccc2)Cc2ccccc2O1)OC
• Title of publication: {2,2'-[(Benzylazanediyl)dimethylene]diphenolato}(methanolato)boron
• Authors of publication: Geng, Yanxia; Wu, Wangsuo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1380
• a: 12.5041 ± 0.0014 Å
• b: 10.6029 ± 0.0012 Å
• c: 17.142 ± 0.0014 Å
• α: 90°
• β: 124.054 ± 0.005°
• γ: 90°
• Cell volume: 1882.9 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes