Information card for entry 2007229

Structure parameters

• Chemical name: 2-amino-3,5-dichloropyridinium chloride
• Formula: C5 H7 Cl3 N2 O
• Calculated formula: C5 H7 Cl3 N2 O
• SMILES: [Cl-].Clc1c([nH+]cc(Cl)c1)N.O
• Title of publication: 2-Amino-3,5-dichloropyridinium Chloride Monohydrate
• Authors of publication: Anagnostis, Jason; Turnbull, Mark M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 681 - 683
• a: 6.7611 ± 0.0011 Å
• b: 16.889 ± 0.003 Å
• c: 7.7713 ± 0.0013 Å
• α: 90°
• β: 92.44 ± 0.02°
• γ: 90°
• Cell volume: 886.6 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for all reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.0692
• Goodness-of-fit parameter for all reflections: 0.958
• Goodness-of-fit parameter for significantly intense reflections: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No