Information card for entry 2224230

Structure parameters

• Common name: Compound 1
• Chemical name: Benzene-1,3,5-triyl triacetate
• Formula: C12 H12 O6
• Calculated formula: C12 H12 O6
• SMILES: CC(=O)Oc1cc(OC(=O)C)cc(c1)OC(=O)C
• Title of publication: Benzene-1,3,5-triyl triacetate
• Authors of publication: Haines, Alan H.; Hughes, David L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3279
• a: 6.2029 ± 0.00016 Å
• b: 24.6643 ± 0.0006 Å
• c: 15.3862 ± 0.0004 Å
• α: 90°
• β: 95.297 ± 0.002°
• γ: 90°
• Cell volume: 2343.89 ± 0.1 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes