Information card for entry 7210113

Structure parameters

• Formula: C12 H13 N5 O4
• Calculated formula: C12 H13 N5 O4
• SMILES: O=C(OCC)c1nnn(Nc2ccc(N(=O)=O)cc2)c1C
• 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: 10.1622 ± 0.0019 Å
• b: 17.127 ± 0.003 Å
• c: 15.487 ± 0.003 Å
• α: 90°
• β: 92.476 ± 0.007°
• γ: 90°
• Cell volume: 2693 ± 0.9 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No