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Information card for entry 4029507
Preview
| Coordinates | 4029507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H8 Cl2 N2 |
|---|---|
| Calculated formula | C12 H8 Cl2 N2 |
| SMILES | Clc1nc(Cl)nc(c1)/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 | 13.6016 ± 0.0011 Å |
| b | 5.1312 ± 0.0004 Å |
| c | 16.377 ± 0.0012 Å |
| α | 90° |
| β | 94.686 ± 0.004° |
| γ | 90° |
| Cell volume | 1139.17 ± 0.15 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0759 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0695 |
| Weighted residual factors for all reflections included in the refinement | 0.081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
4029507.cif |
| 178474 | 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 4/02/95. |
4029507.cif |
| 119184 | 2014-07-05 | cif/ Updating files of 4029504, 4029505, 4029506, 4029507 Original log message: Adding full bibliography for 4029504--4029507.cif. |
4029507.cif |
| 114924 | 2014-05-30 | cif/ Adding structures of 4029507 via cif-deposit CGI script. |
4029507.cif |
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Users of the data should acknowledge the original authors of the
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