Information card for entry 7103923

Structure parameters

• Common name: pyrazine / butanoic acid
• Formula: C12 H20 N2 O4
• Calculated formula: C12 H20 N2 O4
• SMILES: OC(=O)CCC.n1ccncc1.C(=O)(CCC)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: 9.8544 ± 0.0007 Å
• b: 5.7127 ± 0.0004 Å
• c: 13.5338 ± 0.0013 Å
• α: 90°
• β: 109.736 ± 0.003°
• γ: 90°
• Cell volume: 717.13 ± 0.1 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: 0.0571
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No