Information card for entry 4113696

Structure parameters

• Common name: dimethyl-trans,trans,trans-2,4,6-octatrienedioate
• Formula: C10 H12 O4
• Calculated formula: C10 H12 O4
• SMILES: O(C)C(=O)/C=C/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: 5.976 ± 0.003 Å
• b: 7.55 ± 0.003 Å
• c: 11.552 ± 0.011 Å
• α: 96.3 ± 0.05°
• β: 90.03 ± 0.03°
• γ: 105.77 ± 0.03°
• Cell volume: 498.3 ± 0.6 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: 0.0481
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1238
• Weighted residual factors for significantly intense reflections: 0.118
• Goodness-of-fit parameter for all reflections: 1.112
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No