Information card for entry 2312732

Structure parameters

• Chemical name: Dimethyl (<i>E</i>)-but-2-enedioate
• Formula: C6 H8 O4
• Calculated formula: C6 H8 O4
• Title of publication: The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.
• Authors of publication: Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 1
• a: 3.8726 ± 0.0011 Å
• b: 5.6546 ± 0.001 Å
• c: 8.3778 ± 0.0018 Å
• α: 100.642 ± 0.016°
• β: 100.42 ± 0.02°
• γ: 105.73 ± 0.02°
• Cell volume: 168.3 ± 0.07 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1441
• 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