Information card for entry 2227599

Structure parameters

• Chemical name: Naphthalene-1,8-dicarboxylic anhydride
• Formula: C12 H6 O3
• Calculated formula: C12 H6 O3
• SMILES: c12C(=O)OC(=O)c3c2c(ccc1)ccc3
• Title of publication: Naphthalene-1,8-dicarboxylic anhydride: a monoclinic polymorph
• Authors of publication: Zhao, Dan; Li, FeiFei; Zhang, AiYun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2622
• a: 3.7687 ± 0.0001 Å
• b: 14.5269 ± 0.0003 Å
• c: 15.8083 ± 0.0003 Å
• α: 90°
• β: 94.752 ± 0.002°
• γ: 90°
• Cell volume: 862.49 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes