Information card for entry 2231080

Structure parameters

• Chemical name: 2-Phenylnaphtho[1,8-<i>de</i>][1,3,2]diazaborinane
• Formula: C16 H13 B N2
• Calculated formula: C16 H13 B N2
• SMILES: N1c2c3c(NB1c1ccccc1)cccc3ccc2
• Title of publication: 2-Phenylnaphtho[1,8-<i>de</i>][1,3,2]diazaborinane
• Authors of publication: Slabber, Cathryn A.; Grimmer, Craig; Akerman, Matthew P.; Robinson, Ross S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1995
• a: 11.0117 ± 0.0007 Å
• b: 5.4299 ± 0.0002 Å
• c: 11.7454 ± 0.0007 Å
• α: 90°
• β: 117.574 ± 0.008°
• γ: 90°
• Cell volume: 622.52 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.1205
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes