Information card for entry 2218623

Structure parameters

• Chemical name: 3,9-Dibromo-5,7-dihydrodibenzo[c,e]oxepine
• Formula: C14 H10 Br2 O
• Calculated formula: C14 H10 Br2 O
• SMILES: Brc1ccc2c(c1)COCc1c2ccc(c1)Br
• Title of publication: 3,9-Dibromo-5,7-dihydrodibenzo[<i>c</i>,<i>e</i>]oxepine
• Authors of publication: Zhang, Hai-Quan; Bao-Li; Yang, Guang-Di; Ma, Yu-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1304
• a: 16.5965 ± 0.0003 Å
• b: 10.2476 ± 0.0006 Å
• c: 7.2626 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1235.2 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes