Information card for entry 2105260

Structure parameters

• Chemical name: 4,5-dimethylphthalic anhydride
• Formula: C10 H8 O3
• Calculated formula: C10 H8 O3
• SMILES: c12c(cc(c(c1)C)C)C(=O)OC2=O
• Title of publication: Four polymorphs (polytypes) of 5,6-dimethylbenzofurazan 1-oxide
• Authors of publication: Britton, Doyle; Young, Jr, Victor G.; Noland, Wayland E.; Pinnow, Matthew J.; Clark, Christopher M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: 536 - 542
• a: 11.744 ± 0.004 Å
• b: 7.601 ± 0.003 Å
• c: 18.102 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1615.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes