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Information card for entry 7209879
Preview
| Coordinates | 7209879.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H9 I N4 O2 |
|---|---|
| Calculated formula | C14 H9 I N4 O2 |
| SMILES | c1c(c2ccccc2I)nnn1c1ccc(cc1)N(=O)=O |
| 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 | 7.1884 ± 0.0008 Å |
| b | 11.985 ± 0.0013 Å |
| c | 16.2685 ± 0.0017 Å |
| α | 90° |
| β | 96.66 ± 0.002° |
| γ | 90° |
| Cell volume | 1392.1 ± 0.3 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209879.cif |
| 180429 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/98. |
7209879.cif |
| 86870 | 2013-07-12 | cif/ Adding structures of 7209864, 7209865, 7209866, 7209867, 7209868, 7209869, 7209870, 7209871, 7209872, 7209873, 7209874, 7209875, 7209876, 7209877, 7209878, 7209879, 7209880, 7209881 via cif-deposit CGI script. |
7209879.cif |
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Users of the data should acknowledge the original authors of the
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