Information card for entry 8106295

Structure parameters

• Formula: C5 H6 Cl N3
• Calculated formula: C5 H6 Cl N3
• Title of publication: Crystal structure of 6-chloro-N-methylpyrimidin-4-amine, C5H6ClN3
• Authors of publication: Li, Dongmi; Wang, Tingting; Geng, Lin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 787 - 788
• a: 3.8335 ± 0.0002 Å
• b: 11.1158 ± 0.0007 Å
• c: 15.4294 ± 0.0007 Å
• α: 90°
• β: 94.901 ± 0.005°
• γ: 90°
• Cell volume: 655.08 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No