Information card for entry 7215002

Structure parameters

• Formula: C2 H8 N5 O4 P
• Calculated formula: C2 H8 N5 O4 P
• SMILES: P(=O)(O)(O)[O-].[nH]1c(n[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: 13.3492 ± 0.0004 Å
• b: 37.1096 ± 0.0012 Å
• c: 6.0702 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3007.08 ± 0.17 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for significantly intense reflections: 1.52
• Goodness-of-fit parameter for all reflections included in the refinement: 1.52
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No