Information card for entry 4506053

Structure parameters

• Formula: C13 H13 N3 O5
• Calculated formula: C13 H13 N3 O5
• SMILES: O=C(N)c1cnccn1.OC(=O)c1ccc(O)c(OC)c1
• 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: 7.424 ± 0.007 Å
• b: 7.628 ± 0.007 Å
• c: 25.7 ± 0.02 Å
• α: 88.959 ± 0.007°
• β: 87.126 ± 0.008°
• γ: 66.359 ± 0.008°
• Cell volume: 1332 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.058
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No