Information card for entry 7230254

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: 13.379 ± 0.007 Å
• b: 14.992 ± 0.003 Å
• c: 16.043 ± 0.004 Å
• α: 113.9 ± 0.04°
• β: 103.69 ± 0.03°
• γ: 98.24 ± 0.02°
• Cell volume: 2753 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No