Information card for entry 7215000

Structure parameters

• Formula: C2 H8 N5 O3 P
• Calculated formula: C2 H8 N5 O3 P
• SMILES: c1(N)[nH]c(N)[nH+]n1.O=P(O)[O-]
• 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: 8.1688 ± 0.0001 Å
• b: 11.4624 ± 0.0002 Å
• c: 7.7423 ± 0.0001 Å
• α: 90°
• β: 96.106 ± 0.001°
• γ: 90°
• Cell volume: 720.83 ± 0.018 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No