Information card for entry 2021397

Structure parameters

• Common name: Pyrazine‒phthalic acid (1/1)
• Chemical name: Pyrazine‒benzene-1,2-dicarboxylic acid (1/1)
• Formula: C12 H10 N2 O4
• Calculated formula: C12 H10 N2 O4
• SMILES: c1nccnc1.c1(c(cccc1)C(=O)O)C(=O)O
• Title of publication: Cocrystals of pyrazine and benzene polycarboxylic acids
• Authors of publication: Dutkiewicz, Grzegorz; Dutkiewicz, Edward; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1420 - 1426
• a: 6.6714 ± 0.0005 Å
• b: 7.3296 ± 0.0008 Å
• c: 12.987 ± 0.0009 Å
• α: 90.425 ± 0.007°
• β: 96.907 ± 0.006°
• γ: 114.347 ± 0.009°
• Cell volume: 573.23 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0411
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes