Information card for entry 4113695

Structure parameters

• Chemical name: 3-chloro-2-pentenedioic acid
• Formula: C5 H5 Cl O4
• Calculated formula: C5 H5 Cl O4
• SMILES: ClC(=C\C(=O)O)\CC(=O)O
• 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: 6.8251 ± 0.0011 Å
• b: 7.0639 ± 0.0011 Å
• c: 7.4907 ± 0.0012 Å
• α: 89.268 ± 0.003°
• β: 74.028 ± 0.003°
• γ: 80.275 ± 0.003°
• Cell volume: 341.99 ± 0.09 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.1042
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No