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Information card for entry 4029506
Preview
| Coordinates | 4029506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H8 Cl2 N2 |
|---|---|
| Calculated formula | C12 H8 Cl2 N2 |
| SMILES | c1(Cl)nc(cc(Cl)n1)/C=C/c1ccccc1 |
| Title of publication | π-π Interaction Energies as Determinants of the Photodimerization of Mono-, Di-, and Triazastilbenes. |
| Authors of publication | Parent, Alexander A.; Ess, Daniel H.; Katzenellenbogen, John A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 12 |
| Pages of publication | 5448 - 5462 |
| a | 7.3168 ± 0.0014 Å |
| b | 10.967 ± 0.002 Å |
| c | 14.476 ± 0.003 Å |
| α | 87.087 ± 0.003° |
| β | 77.914 ± 0.003° |
| γ | 79.985 ± 0.003° |
| Cell volume | 1118.4 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1327 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| 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. |
4029506.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4029506.cif |
| 119184 | 2014-07-05 | cif/ Updating files of 4029504, 4029505, 4029506, 4029507 Original log message: Adding full bibliography for 4029504--4029507.cif. |
4029506.cif |
| 114923 | 2014-05-30 | cif/ Adding structures of 4029506 via cif-deposit CGI script. |
4029506.cif |
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Users of the data should acknowledge the original authors of the
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