Information card for entry 7214997

Structure parameters

• Formula: C4 H16 N10 O6 S
• Calculated formula: C4 H16 N10 O6 S
• SMILES: S(=O)(=O)([O-])[O-].O.O.n1[nH]c([nH+]c1N)N.n1[nH]c([nH+]c1N)N
• Title of publication: A new series of 3,5-diamino-1,2,4-triazolium(1+) inorganic salts and their potential in crystal engineering of novel NLO materials
• Authors of publication: Matulková, Irena; Cihelka, Jaroslav; Pojarová, Michaela; Fejfarová, Karla; Dušek, Michal; Vaněk, Přemysl; Kroupa, Jan; Krupková, Radmila; Fábry, Jan; Němec, Ivan
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 4625
• a: 6.1197 ± 0.0002 Å
• b: 6.341 ± 0.0002 Å
• c: 17.7076 ± 0.0006 Å
• α: 99.528 ± 0.003°
• β: 98.22 ± 0.003°
• γ: 96.967 ± 0.003°
• Cell volume: 663.26 ± 0.04 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0315
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for significantly intense reflections: 1.8
• Goodness-of-fit parameter for all reflections included in the refinement: 1.74
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No