Information card for entry 7214996

Structure parameters

• Formula: C4 H16 N10 O6 Se
• Calculated formula: C4 H16 N10 O6 Se
• SMILES: [Se](=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: 6.1603 ± 0.0001 Å
• b: 6.3726 ± 0.0002 Å
• c: 17.9756 ± 0.0005 Å
• α: 97.743 ± 0.002°
• β: 99.269 ± 0.002°
• γ: 96.969 ± 0.002°
• Cell volume: 682.69 ± 0.03 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: 0.0223
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for significantly intense reflections: 1.87
• Goodness-of-fit parameter for all reflections included in the refinement: 1.86
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No