Information card for entry 2206506

Structure parameters

• Formula: C7 H4 Br2 O
• Calculated formula: C7 H4 Br2 O
• SMILES: O=c1c(Br)ccccc1Br
• Title of publication: 2,7-Dibromo-2,4,6-cycloheptatrien-1-one (2,7-dibromotropone)
• Authors of publication: Kubo, Kanji; Matsumoto, Taisuke; Mori, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2542 - o2544
• a: 4.01 ± 0.001 Å
• b: 14.829 ± 0.005 Å
• c: 6.111 ± 0.002 Å
• α: 90°
• β: 93.274 ± 0.002°
• γ: 90°
• Cell volume: 362.79 ± 0.19 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes