Information card for entry 7208190

Structure parameters

• Formula: C8 H10 N2 O4
• Calculated formula: C8 H10 N2 O4
• SMILES: C(=O)(CCC(=O)O)O.n1ccncc1
• 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: 8.5311 ± 0.0004 Å
• b: 5.1286 ± 0.0002 Å
• c: 10.2947 ± 0.0005 Å
• α: 90°
• β: 103.012 ± 0.005°
• γ: 90°
• Cell volume: 438.85 ± 0.04 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No