Information card for entry 2205022

Structure parameters

• Chemical name: p-Phenylene diacetate
• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: CC(=O)Oc1ccc(cc1)OC(=O)C
• Title of publication: <i>p</i>-Phenylene diacetate
• Authors of publication: Juan Men; Fengcai Gu; Huifang Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o471 - o472
• a: 7.74 ± 0.002 Å
• b: 5.6749 ± 0.0013 Å
• c: 11.484 ± 0.002 Å
• α: 90°
• β: 101.055 ± 0.002°
• γ: 90°
• Cell volume: 495.06 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes