Information card for entry 2241482

Structure parameters

• Chemical name: 4,6-Dichloro-5-methylpyrimidine
• Formula: C5 H4 Cl2 N2
• Calculated formula: C5 H4 Cl2 N2
• SMILES: Clc1ncnc(Cl)c1C
• Title of publication: Crystal structure of 4,6-dichloro-5-methylpyrimidine
• Authors of publication: Medjani, Meriem; Hamdouni, Noudjoud; Brihi, Ouarda; Boudjada, Ali; Meinnel, Jean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1073 - o1074
• a: 7.463 ± 0.005 Å
• b: 7.827 ± 0.005 Å
• c: 11.79 ± 0.005 Å
• α: 90°
• β: 93.233 ± 0.005°
• γ: 90°
• Cell volume: 687.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.098
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes