Information card for entry 2203632

Structure parameters

• Formula: C6 H8 O4
• Calculated formula: C6 H8 O4
• SMILES: COC(=O)/C=C/C(=O)OC
• Title of publication: Dimethyl fumarate
• Authors of publication: Kooijman, Huub; Sprengers, Jeroen W.; Agerbeek, Melvin J.; Elsevier, Cornelis J.; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o917 - o918
• a: 3.868 ± 0.0014 Å
• b: 5.643 ± 0.002 Å
• c: 8.364 ± 0.003 Å
• α: 100.843 ± 0.016°
• β: 100.289 ± 0.018°
• γ: 105.706 ± 0.014°
• Cell volume: 167.44 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0486
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes