Information card for entry 7210111

Structure parameters

• Formula: C12 H13 I N4 O2
• Calculated formula: C12 H13 I N4 O2
• SMILES: Ic1ccc(Nn2nnc(c2C)C(=O)OCC)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: 11.033 ± 0.002 Å
• b: 10.411 ± 0.002 Å
• c: 24.957 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2866.7 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.6893 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No