Information card for entry 4113701

Structure parameters

• Common name: trans,trans-muconic acid dimethyl ester
• Formula: C8 H10 O4
• Calculated formula: C8 H10 O4
• SMILES: COC(=O)/C=C/C=C/C(=O)OC
• Title of publication: Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry
• Authors of publication: F. Albert Cotton; James P. Donahue; Carlos A. Murillo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 5436 - 5450
• a: 5.7888 ± 0.0011 Å
• b: 5.8066 ± 0.0011 Å
• c: 6.7136 ± 0.0013 Å
• α: 105.021 ± 0.003°
• β: 105.843 ± 0.003°
• γ: 92.465 ± 0.003°
• Cell volume: 208.1 ± 0.07 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No