Information card for entry 7208191

Structure parameters

• Common name: pyrazine:terephthalic acid cocrystal
• Chemical name: pyrazine:terephthalic acid cocrystal
• Formula: C12 H10 N2 O4
• Calculated formula: C12 H10 N2 O4
• SMILES: C(=O)(c1ccc(C(=O)O)cc1)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: 3.81056 ± 0.0001 Å
• b: 7.07204 ± 0.00032 Å
• c: 11.50344 ± 0.00044 Å
• α: 94.9505 ± 0.0015°
• β: 93.5324 ± 0.002°
• γ: 115.275 ± 0.0018°
• Cell volume: 277.604 ± 0.019 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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 R(I) for significantly intense reflections: 0.016
• Goodness-of-fit parameter for all reflections: 2.445
• 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