Information card for entry 2002938

Structure parameters

• Common name: 4,5-dichlorophthalic anhydride
• Formula: C8 H2 Cl2 O3
• Calculated formula: C8 H2 Cl2 O3
• SMILES: O=C1OC(=O)c2c1cc(Cl)c(c2)Cl
• 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: 11.987 ± 0.004 Å
• b: 8.994 ± 0.003 Å
• c: 7.423 ± 0.004 Å
• α: 90°
• β: 92.91 ± 0.04°
• γ: 90°
• Cell volume: 799.2 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes