Information card for entry 2205730

Structure parameters

• Chemical name: Naphthalene-1,4,5,8-tetracarboxylic 1,8-anhydride
• Formula: C14 H6 O7
• Calculated formula: C14 H6 O7
• SMILES: O=C1c2ccc(c3c(ccc(c23)C(=O)O1)C(=O)O)C(=O)O
• Title of publication: Naphthalene-1,4,5,8-tetracarboxylic 1,8-anhydride
• Authors of publication: Xu, Yan-Qing; Yuan, Da-Qiang; Zhou, You-Fu; Wu, Ming-Yan; Hong, Mao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1294 - o1296
• a: 7.6811 ± 0.0015 Å
• b: 9.754 ± 0.002 Å
• c: 14.357 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1075.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes