Information card for entry 7103922

Structure parameters

• Common name: pyrazine / propanoic acid
• Formula: C10 H16 N2 O4
• Calculated formula: C10 H16 N2 O4
• SMILES: C(=O)(CC)O.c1nccnc1.C(=O)(CC)O
• Title of publication: In situ co-crystallisation as a tool for low-temperature crystal engineering
• Authors of publication: Andrew Bond
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 4.8735 ± 0.0002 Å
• b: 5.4384 ± 0.0002 Å
• c: 23.2428 ± 0.001 Å
• α: 90°
• β: 93.197 ± 0.001°
• γ: 90°
• Cell volume: 615.07 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1058
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.188
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No