Information card for entry 4506056

Structure parameters

• Formula: C14 H12 N4 O3
• Calculated formula: C14 H12 N4 O3
• SMILES: O=C(N)c1cnccn1.OC(=O)c1[nH]c2ccccc2c1
• Title of publication: Homo- or Heterosynthon? A Crystallographic Study on a Series of New Cocrystals Derived from Pyrazinecarboxamide and Various Carboxylic Acids Equipped with Additional Hydrogen Bonding Sites
• Authors of publication: Adalder, Tapas Kumar; Sankolli, Ravish; Dastidar, Parthasarathi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2533
• a: 5.5331 ± 0.0003 Å
• b: 29.5175 ± 0.001 Å
• c: 8.3142 ± 0.0004 Å
• α: 90°
• β: 108.789 ± 0.005°
• γ: 90°
• Cell volume: 1285.54 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0782
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No