Information card for entry 2210660

Structure parameters

• Chemical name: 2,6-Diamino-4-phenyltriazinium chloride monohydrate
• Formula: C9 H12 Cl N5 O
• Calculated formula: C9 H12 Cl N5 O
• SMILES: [Cl-].n1c(nc([nH+]c1N)c1ccccc1)N.O
• Title of publication: 2,6-Diamino-4-phenyltriazinium chloride monohydrate
• Authors of publication: Sheshmani, Shabnam; Ghadermazi, Mohammad; Aghabozorg, Hossein; Nakhjavan, Bahar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4681 - o4682
• a: 8.4122 ± 0.0009 Å
• b: 5.0193 ± 0.0005 Å
• c: 26.333 ± 0.003 Å
• α: 90°
• β: 93.486 ± 0.002°
• γ: 90°
• Cell volume: 1109.8 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes