Information card for entry 7208188

Structure parameters

• Common name: Fumaric acid:Pyrazine cocrystal
• Formula: C8 H8 N2 O4
• Calculated formula: C8 H8 N2 O4
• SMILES: c1nccnc1.C(=O)(/C=C/C(=O)O)O
• Title of publication: Mechanochemical synthesis of pyrazine:dicarboxylic acid cocrystals and a study of dissociation by quantitative phase analysis
• Authors of publication: Arhangelskis, Mihails; Lloyd, Gareth O.; Jones, William
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5203
• a: 5.1006 ± 0.0007 Å
• b: 6.1168 ± 0.0008 Å
• c: 6.9894 ± 0.001 Å
• α: 85.396 ± 0.011°
• β: 82.199 ± 0.012°
• γ: 85.176 ± 0.011°
• Cell volume: 214.76 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.088
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No