Information card for entry 2217024

Structure parameters

• Chemical name: 3<i>H</i>-2,1-Benzoxaborole-1-spiro-4'-(5-oxa-3a-aza-4-borapyrene)
• Formula: C20 H14 B N O2
• Calculated formula: C20 H14 B N O2
• SMILES: [B]12([n]3cccc4c3c3c(cc4)cccc3O1)OCc1c2cccc1
• Title of publication: 3<i>H</i>-2,1-Benzoxaborole-1-spiro-4'-(5-oxa-3a-aza-4-borapyrene)
• Authors of publication: Robin, Beck; Buell, Gregg; Kiprof, Paul; Nemykin, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o314 - o315
• a: 33.079 ± 0.005 Å
• b: 33.079 ± 0.005 Å
• c: 7.358 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6973 ± 5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1733
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections: 0.1346
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0701
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes