Information card for entry 2210163

Structure parameters

• Chemical name: Dipropyl naphthalene-1,8-dicarboxylate
• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: O=C(OCCC)c1ccc(c2ccccc12)C(=O)OCCC
• Title of publication: Di-<i>n</i>-propyl naphthalene-1,4-dicarboxylate
• Authors of publication: Lin-Hai Jing; Da-Bin Qin; Huan-Xia Zhang; Shao-Jin Gu; Gang Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3683 - o3684
• a: 13.1091 ± 0.0002 Å
• b: 7.2172 ± 0.0001 Å
• c: 16.9995 ± 0.0004 Å
• α: 90°
• β: 108.719 ± 0.001°
• γ: 90°
• Cell volume: 1523.26 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes