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Information card for entry 1543752
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| Coordinates | 1543752.cif |
|---|---|
| Structure factors | 1543752.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Chloro-1-[2-(2-chlorophenyl)ethyl]-2-nitrobenzene |
|---|---|
| Formula | C14 H11 Cl2 N O2 |
| Calculated formula | C14 H11 Cl2 N O2 |
| SMILES | Clc1c(CCc2c(N(=O)=O)cc(Cl)cc2)cccc1 |
| Title of publication | 4-Chloro-1-[2-(2-chlorophenyl)ethyl]-2-nitrobenzene |
| Authors of publication | Yeshwanthkumar, H. S.; Nagendra, P.; Siddaraju, B. P.; Chaluvaraju, K. C.; Byrappa, K.; Lokanath, N. K.; Madan Kumar, S. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161204 |
| a | 7.5774 ± 0.0015 Å |
| b | 13.244 ± 0.003 Å |
| c | 13.488 ± 0.003 Å |
| α | 90° |
| β | 97.157 ± 0.007° |
| γ | 90° |
| Cell volume | 1343 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0972 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1266 |
| Weighted residual factors for all reflections included in the refinement | 0.1439 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543752.cif 1543752.hkl |
| 184737 | 2016-07-30 | cif/ hkl/ Adding structures of 1543752 via cif-deposit CGI script. |
1543752.cif 1543752.hkl |
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Users of the data should acknowledge the original authors of the
structural data.