Information card for entry 2210934

Structure parameters

• Chemical name: Di-n-propyl anthracene-1,8-dicarboxylate
• Formula: C22 H22 O4
• Calculated formula: C22 H22 O4
• SMILES: O(C(=O)c1cccc2cc3cccc(c3cc12)C(=O)OCCC)CCC
• Title of publication: Di-<i>n</i>-propyl anthracene-1,8-dicarboxylate
• Authors of publication: Shao-Jin Gu; Da-Bin Qin; Lin-Hai Jing; Huan-Xia Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5001 - o5002
• a: 7.6072 ± 0.0012 Å
• b: 13.725 ± 0.002 Å
• c: 17.628 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1840.5 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes