Information card for entry 2233270

Structure parameters

• Chemical name: 5-Bromo-<i>N</i>-methylpyrimidin-2-amine
• Formula: C5 H6 Br N3
• Calculated formula: C5 H6 Br N3
• SMILES: Brc1cnc(NC)nc1
• Title of publication: 5-Bromo-<i>N</i>-methylpyrimidin-2-amine
• Authors of publication: Yang, Qi; Xu, Ning; Zhu, Kai; Lv, Xiaoping; Han, Ping-fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o111
• a: 3.99 ± 0.0008 Å
• b: 9.862 ± 0.002 Å
• c: 10.006 ± 0.002 Å
• α: 61.57 ± 0.03°
• β: 83.84 ± 0.03°
• γ: 87.45 ± 0.03°
• Cell volume: 344.24 ± 0.16 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: 0.1171
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes