Information card for entry 2217978

Structure parameters

• Chemical name: 2,10-Dibromo-6,6-dimethyldibenzo[<i>d</i>,<i>f</i>][1,3]dioxepine
• Formula: C15 H12 Br2 O2
• Calculated formula: C15 H12 Br2 O2
• SMILES: Brc1ccc2c(c1)c1c(ccc(Br)c1)OC(C)(C)O2
• Title of publication: 2,10-Dibromo-6,6-dimethyldibenzo[<i>d</i>,<i>f</i>][1,3]dioxepine
• Authors of publication: Zhang, Hai-Quan; Li, Bao; Yang, Guang-Di; Ma, Yu-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o728
• a: 10.8411 ± 0.0006 Å
• b: 7.6902 ± 0.0003 Å
• c: 16.7466 ± 0.0008 Å
• α: 90°
• β: 99.824 ± 0.002°
• γ: 90°
• Cell volume: 1375.7 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes