Information card for entry 4511516

Structure parameters

• Common name: Methylpyrazine dicarboxylic acid
• Chemical name: 5-Methyl-pyrazine-2, 3-dicarboxylic acid
• Formula: C7 H6 N2 O4
• Calculated formula: C7 H6 N2 O4
• SMILES: n1c(c(C(=O)O)nc(c1)C)C(=O)O
• Title of publication: MultipleZ‘ in Carboxylic Acid−Pyridine Trimer Synthon and Kagomé Lattice in the Structure of 5-Methylpyrazine-2,3-dicarboxylic Acid
• Authors of publication: Babu, N. Jagadeesh; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1995
• a: 13.6937 ± 0.0007 Å
• b: 13.6937 ± 0.0007 Å
• c: 21.345 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3466.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No