Information card for entry 2202301

Structure parameters

• Common name: [2,6-DAPyH]Br.H2O
• Chemical name: 2,6-Diaminopyridinium Bromide Hydrate
• Formula: C5 H10 Br N3 O
• Calculated formula: C5 H10 Br N3 O
• SMILES: c1c([nH+]c(N)cc1)N.[Br-].O
• Title of publication: 2,6-Diaminopyridinium bromide monohydrate
• Authors of publication: Haddad, Salim F.; Al-Far, Rawhi H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1444 - o1446
• a: 7.1225 ± 0.0012 Å
• b: 7.2333 ± 0.0008 Å
• c: 8.7082 ± 0.0013 Å
• α: 91.557 ± 0.011°
• β: 102.518 ± 0.017°
• γ: 112.627 ± 0.011°
• Cell volume: 401.21 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes