Information card for entry 2211797

Structure parameters

• Chemical name: Diisopropyl anthracene-1,8-dicarboxylate
• Formula: C22 H22 O4
• Calculated formula: C22 H22 O4
• SMILES: O(C(=O)c1cccc2cc3cccc(c3cc12)C(=O)OC(C)C)C(C)C
• Title of publication: Diisopropyl anthracene-1,8-dicarboxylate
• Authors of publication: Huan-Xia Zhang; Da-Bin Qin; Lin-Hai Jing; Shao-Jin Gu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o175 - o176
• a: 10.4097 ± 0.0002 Å
• b: 7.9541 ± 0.0001 Å
• c: 22.226 ± 0.0004 Å
• α: 90°
• β: 99.749 ± 0.001°
• γ: 90°
• Cell volume: 1813.73 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes