Information card for entry 7209866

Structure parameters

• Chemical name: ? 4-(4-Chlorophenyl)-1-(2-nitrophenyl)-1H-1,2,3-triazole
• Formula: C14 H9 Cl N4 O2
• Calculated formula: C14 H9 Cl N4 O2
• SMILES: Clc1ccc(c2nnn(c2)c2ccccc2N(=O)=O)cc1
• Title of publication: Evaluation of viability of halogen⋯O2N interactions: Insight from crystal packing in a series of isomeric halo and nitro substituted triaryl compounds with modular positioning of halogen and NO2 groups
• Authors of publication: Ramana, C. V.; Goriya, Yogesh; Durugkar, Kulbhushan A.; Chatterjee, Soumitra; Krishnaswamy, Shobhana; Gonnade, Rajesh G.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 5283
• a: 10.8467 ± 0.0015 Å
• b: 14.129 ± 0.002 Å
• c: 26.79 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4105.6 ± 1 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No