Information card for entry 4506054

Structure parameters

• Formula: C12 H13 N3 O7
• Calculated formula: C12 H11 N3 O7
• SMILES: O=C(N)c1cnccn1.O=C(O)c1cc(O)c(O)c(O)c1.O
• 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: 7.2384 ± 0.0003 Å
• b: 27.1544 ± 0.0007 Å
• c: 7.5412 ± 0.0003 Å
• α: 90°
• β: 115.909 ± 0.005°
• γ: 90°
• Cell volume: 1333.27 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No