Information card for entry 7208189

Structure parameters

• Common name: pyrazine:phtalic acid cocrystal
• Chemical name: pyrazine:phthalic acid cocrystal
• Formula: C12 H10 N2 O4
• Calculated formula: C12 H10 N2 O4
• SMILES: c1cccc(c1C(=O)O)C(=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: 6.9344 ± 0.00024 Å
• b: 13.59704 ± 0.00073 Å
• c: 14.51054 ± 0.00072 Å
• α: 90°
• β: 122.209 ± 0.0029°
• γ: 90°
• Cell volume: 1157.62 ± 0.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor R(I) for significantly intense reflections: 0.034
• Goodness-of-fit parameter for all reflections: 1.064
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No