Information card for entry 7238496

Structure parameters

• Formula: C13 H16 N2 O4
• Calculated formula: C13 H16 N2 O4
• Title of publication: A cocrystal strategy for the precipitation of liquid 2,3-dimethyl pyrazine with hydroxyl substituted benzoic acid and a Hirshfeld surfaces analysis of them
• Authors of publication: Luo, Yang-Hui; Zhang, Chen-Guang; Xu, Bing; Sun, Bai-Wang
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6860
• a: 7.2391 ± 0.0014 Å
• b: 8.013 ± 0.0016 Å
• c: 13.094 ± 0.003 Å
• α: 106.01 ± 0.03°
• β: 102.96 ± 0.03°
• γ: 94.23 ± 0.03°
• Cell volume: 704 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1462
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2044
• Weighted residual factors for all reflections included in the refinement: 0.2523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No