Information card for entry 2242724

Structure parameters

• Common name: Pyromellitic acid dianhydride‒ethyl anthracene-9-carboxylate (1/2)
• Chemical name: Pyromellitic acid dianhydride‒ethyl anthracene-9-carboxylate (1/2)
• Formula: C44 H26 O12
• Calculated formula: C44 H26 O12
• SMILES: c1c2C(=O)OC(=O)c2cc2C(=O)OC(=O)c12.O=C(OC(=O)C)c1c2ccccc2cc2ccccc12.O=C(OC(=O)C)c1c2ccccc2cc2ccccc12
• Title of publication: Binary charge-transfer complexes using pyromellitic acid dianhydride featuring C—H···O hydrogen bonds
• Authors of publication: Hill, Tania N.; Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1772 - 1777
• a: 9.1949 ± 0.0007 Å
• b: 17.9751 ± 0.0014 Å
• c: 10.9716 ± 0.001 Å
• α: 90°
• β: 112.829 ± 0.002°
• γ: 90°
• Cell volume: 1671.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes