Information card for entry 7214999

Structure parameters

• Formula: C4 H12 Cl2 N10 O8
• Calculated formula: C2 H6 Cl N5 O4
• SMILES: Cl(=O)(=O)(=O)[O-].[nH]1c([nH+]nc1N)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: 5.3075 ± 0.0002 Å
• b: 7.5977 ± 0.0004 Å
• c: 9.161 ± 0.0005 Å
• α: 74.424 ± 0.005°
• β: 84.547 ± 0.004°
• γ: 83.648 ± 0.004°
• Cell volume: 352.84 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0284
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No