Information card for entry 2237009

Structure parameters

• Chemical name: Tris(5-amino-1<i>H</i>-1,2,4-triazol-4-ium) dihydrogenphosphate hydrogenphosphate trihydrate
• Formula: C6 H24 N12 O11 P2
• Calculated formula: C6 H24 N12 O11 P2
• SMILES: Nc1[nH]nc[nH+]1.Nc1[nH]nc[nH+]1.Nc1[nH]nc[nH+]1.P(=O)(O)([O-])[O-].P(=O)(O)(O)[O-].O.O.O
• Title of publication: Tris(5-amino-1<i>H</i>-1,2,4-triazol-4-ium) dihydrogenphosphate hydrogenphosphate trihydrate
• Authors of publication: Mrad, Mohamed Lahbib; Zeller, Matthias; Hernandez, Kristen J.; Rzaigui, Mohamed; Ben Nasr, Cherif
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3257 - o3258
• a: 10.4793 ± 0.0013 Å
• b: 8.7655 ± 0.0011 Å
• c: 11.4536 ± 0.0014 Å
• α: 90°
• β: 107.489 ± 0.002°
• γ: 90°
• Cell volume: 1003.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes