Information card for entry 2017747

Structure parameters

• Chemical name: 2-amino-1,3-thiazolium hydrogen fumarate
• Formula: C7 H8 N2 O4 S
• Calculated formula: C7 H8 N2 O4 S
• SMILES: C(=O)(/C=C/C(=O)O)[O-].c1c[nH+]c(N)s1
• Title of publication: <i>Z</i> and <i>E</i> isomers of butenedioic acid with 2-amino-1,3-thiazole: 2-amino-1,3-thiazolium hydrogen maleate and 2-amino-1,3-thiazolium hydrogen fumarate
• Authors of publication: John, Jain; Balasubramanian, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o436 - o440
• a: 20.7129 ± 0.0005 Å
• b: 7.1803 ± 0.0002 Å
• c: 37.4469 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5569.3 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes