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Information card for entry 7209868
Preview
Coordinates | 7209868.cif |
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Original paper (by DOI) | HTML |
Chemical name | ? 4-(3-Chlorophenyl)-1-(3-nitrophenyl)-1H-1,2,3-triazole |
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Formula | C14 H9 Cl N4 O2 |
Calculated formula | C14 H9 Cl N4 O2 |
SMILES | Clc1cccc(c2nnn(c2)c2cccc(N(=O)=O)c2)c1 |
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 | 7.08 ± 0.002 Å |
b | 8.369 ± 0.002 Å |
c | 13.026 ± 0.004 Å |
α | 102.628 ± 0.004° |
β | 94.538 ± 0.005° |
γ | 114.741 ± 0.004° |
Cell volume | 671.2 ± 0.3 Å3 |
Cell temperature | 297 ± 2 K |
Ambient diffraction temperature | 297 ± 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 | 0.1067 |
Residual factor for significantly intense reflections | 0.0821 |
Weighted residual factors for significantly intense reflections | 0.1925 |
Weighted residual factors for all reflections included in the refinement | 0.205 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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