Information card for entry 4113698

Structure parameters

• Common name: deca-4:6-diynedioic acid dimethyl ester
• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: O(C(=O)CCC#CC#CCCC(=O)OC)C
• 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: 5.725 ± 0.001 Å
• b: 7.7002 ± 0.0014 Å
• c: 14.178 ± 0.003 Å
• α: 84.059 ± 0.003°
• β: 82.291 ± 0.003°
• γ: 74.9 ± 0.003°
• Cell volume: 596.4 ± 0.2 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: 0.0867
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No