Information card for entry 7230251

Structure parameters

• Formula: C13 H12 Cl2 N2 O4
• Calculated formula: C13 H12 Cl2 N2 O4
• Title of publication: Crystal structural analysis of methyl-substituted pyrazines with anilic acids: a combined diffraction, inelastic neutron scattering, 1H-NMR study and theoretical approach
• Authors of publication: Rok, M.; Bator, G.; Sawka-Dobrowolska, W.; Durlak, P.; Moskwa, M.; Medycki, W.; Sobczyk, L.; Zamponi, M.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 14
• Pages of publication: 2016
• a: 8.463 ± 0.003 Å
• b: 8.976 ± 0.003 Å
• c: 10.962 ± 0.004 Å
• α: 95.57 ± 0.02°
• β: 111.82 ± 0.03°
• γ: 109.33 ± 0.02°
• Cell volume: 706.1 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No