Information card for entry 2237621

Structure parameters

• Chemical name: 5-Bromo-2-chloropyrimidin-4-amine
• Formula: C4 H3 Br Cl N3
• Calculated formula: C4 H3 Br Cl N3
• SMILES: Brc1c(nc(Cl)nc1)N
• Title of publication: 5-Bromo-2-chloropyrimidin-4-amine
• Authors of publication: Kumar, Mohan; Mallikarjunaswamy, C.; Sridhar, M. A.; Bhadregowda, D. G.; Kapoor, Kamini; Gupta, Vivek K.; Kant, Rajni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o583
• a: 6.0297 ± 0.0001 Å
• b: 8.1542 ± 0.0002 Å
• c: 13.4163 ± 0.0003 Å
• α: 90°
• β: 90.491 ± 0.002°
• γ: 90°
• Cell volume: 659.62 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0282
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes