Information card for entry 7056672

Structure parameters

• Formula: C10 H13 N4 O6 P
• Calculated formula: C10 H13 N4 O6 P
• SMILES: P(=O)([O-])(O)O.Oc1c(OC)cc(/C=N/n2cn[nH+]c2)cc1
• Title of publication: Substituent swap affect the crystal structure and properties of N-benzyl-4-amino-1, 2, 4-triazole related organic salts
• Authors of publication: Wang, Jin-Wen; Li, Yao-Jia; Chen, Chen; Luo, Yang-Hui; Sun, Baiwang
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 4.4091 ± 0.0009 Å
• b: 8.6022 ± 0.0017 Å
• c: 17.525 ± 0.004 Å
• α: 90°
• β: 91.34 ± 0.03°
• γ: 90°
• Cell volume: 664.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No