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Information card for entry 4029896
Preview
| Coordinates | 4029896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H8 Cl2 N6 O2 |
|---|---|
| Calculated formula | C13 H8 Cl2 N6 O2 |
| SMILES | Clc1cc(N(=O)=O)c(Nc2n(nnn2)c2ccc(Cl)cc2)cc1 |
| Title of publication | Room-Temperature Cu(II)-Catalyzed Chemo- and Regioselective Ortho-Nitration of Arenes via C-H Functionalization. |
| Authors of publication | Sadhu, Pradeep; Alla, Santhosh Kumar; Punniyamurthy, Tharmalingam |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 18 |
| Pages of publication | 8541 - 8549 |
| a | 6.4492 ± 0.0005 Å |
| b | 7.6732 ± 0.0007 Å |
| c | 15.1467 ± 0.0011 Å |
| α | 101.507 ± 0.007° |
| β | 94.517 ± 0.006° |
| γ | 90.802 ± 0.007° |
| Cell volume | 731.86 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0784 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0604 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.228 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029896.cif |
| 178477 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/98. |
4029896.cif |
| 124785 | 2014-10-06 | cif/ Updating files of 4029896 Original log message: Adding full bibliography for 4029896.cif. |
4029896.cif |
| 122547 | 2014-08-27 | cif/ Adding structures of 4029896 via cif-deposit CGI script. |
4029896.cif |
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