Information card for entry 7056671

Structure parameters

• Formula: C20 H21 Cl N8 O8
• Calculated formula: C20 H21 Cl N8 O8
• SMILES: Cl(=O)(=O)(=O)[O-].Oc1cc(/C=N/n2cnnc2)ccc1OC.Oc1cc(/C=N/n2cn[nH+]c2)ccc1OC
• 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: 8.011 ± 0.0016 Å
• b: 11.071 ± 0.002 Å
• c: 13.968 ± 0.003 Å
• α: 100.75 ± 0.03°
• β: 91.99 ± 0.03°
• γ: 108.46 ± 0.03°
• Cell volume: 1148.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0863
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No