Information card for entry 2010591

Structure parameters

• Chemical name: methyl 3,4,5-triacetoxybenzenoate
• Formula: C14 H14 O8
• Calculated formula: C14 H14 O8
• SMILES: c1(cc(c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
• Title of publication: Model porphyrin precursors: 1,2,4,5-tetrakis(cyanomethyl)benzene, methyl 3,4,5-triacetoxybenzoate and 2-(<i>N</i>-phthalimidomethyl)benzoic acid
• Authors of publication: Jene, Paul G.; Ibers, James A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 246 - 249
• a: 9.2233 ± 0.0007 Å
• b: 11.747 ± 0.001 Å
• c: 13.936 ± 0.001 Å
• α: 90°
• β: 90.451 ± 0.001°
• γ: 90°
• Cell volume: 1509.9 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes