Information card for entry 2002939

Structure parameters

• Common name: 4,5-dibromophthalic anhydride
• Formula: C8 H2 Br2 O3
• Calculated formula: C8 H2 Br2 O3
• SMILES: c12c(cc(c(c1)Br)Br)C(=O)OC2=O
• Title of publication: Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide
• Authors of publication: Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 530 - 542
• a: 12.923 ± 0.003 Å
• b: 9.209 ± 0.002 Å
• c: 7.628 ± 0.0015 Å
• α: 105.08 ± 0.03°
• β: 99.2 ± 0.03°
• γ: 81.29 ± 0.03°
• Cell volume: 859.5 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: C -1
• Hall space group symbol: -P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.139
• Weighted residual factors for significantly intense reflections: 0.117
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No