Information card for entry 2005187

Structure parameters

• Common name: 5-BAP hydrochloride
• Chemical name: 2-Amino-5-bromopyrimidinium chloride
• Formula: C4 H5 Br Cl N3
• Calculated formula: C4 H5 Br Cl N3
• SMILES: Brc1cnc([nH+]c1)N.[Cl-]
• Title of publication: 2-Amino-5-bromopyrimidinium Chloride
• Authors of publication: Prince, B. J.; Turnbull, M. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1843 - 1844
• a: 5.894 ± 0.002 Å
• b: 7.234 ± 0.003 Å
• c: 8.307 ± 0.003 Å
• α: 90.68 ± 0.03°
• β: 102.81 ± 0.03°
• γ: 103.45 ± 0.03°
• Cell volume: 335.1 ± 0.2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.116
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections: 0.318
• Weighted residual factors for significantly intense reflections: 0.1365
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No