Information card for entry 7056670

Structure parameters

• Formula: C20 H25 N8 O9 P
• Calculated formula: C20 H25 N8 O9 P
• SMILES: P(=O)(O)([O-])O.O(c1c(cc(/C=N/n2cnnc2)cc1)O)C.N(=C\c1cc(c(OC)cc1)O)/n1cn[nH+]c1.O
• 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
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 13846 - 13854
• a: 21.2012 ± 0.0014 Å
• b: 7.069 ± 0.003 Å
• c: 17.137 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2568.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2198
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No