Information card for entry 7210114

Structure parameters

• Formula: C12 H12 Cl2 N4 O2
• Calculated formula: C12 H12 Cl2 N4 O2
• SMILES: Clc1c(Nn2nnc(c2C)C(=O)OCC)cc(Cl)cc1
• Title of publication: Aryl-substituents moderate the nature of hydrogen bonds, N‒H⋯N versus N‒H⋯O, leading to supramolecular chains in the crystal structures of N-arylamino 1,2,3-triazole esters
• Authors of publication: Cunha, Anna C.; Ferreira, Vitor F.; Jordão, Alessandro K.; de Souza, Maria C. B. V.; Wardell, Solange M. S. V.; Wardell, James L.; Tan, Peiyu Amelia; Bettens, Ryan P. A.; Seth, Saikat Kumar; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 4917
• a: 7.2818 ± 0.0011 Å
• b: 11.242 ± 0.003 Å
• c: 16.916 ± 0.004 Å
• α: 87.87 ± 0.02°
• β: 88.86 ± 0.04°
• γ: 88.29 ± 0.02°
• Cell volume: 1383 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.6893 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No