Information card for entry 2312733

Structure parameters

• Chemical name: 1,4-Dimethoxy-4-oxobut-2-en-1-ylidene]oxidanium tetrafluoroborate–hydrogen fluoride (1/2)
• Formula: C6 H11 B F6 O4
• Calculated formula: C6 H11 B F6 O4
• SMILES: [B](F)(F)(F)[F-].F.O(C(/C=C/C(=O)OC)=[OH+])C.F
• 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: 12.8759 ± 0.0005 Å
• b: 11.8899 ± 0.0004 Å
• c: 14.6252 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2239.02 ± 0.16 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No