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Information card for entry 7227216
Preview
| Coordinates | 7227216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H16 Cl2 N2 O2 |
|---|---|
| Calculated formula | C12 H16 Cl2 N2 O2 |
| Title of publication | Experimental and theoretical second harmonic generation and photoluminescence from the pseudo-centrosymmetric dihydrochloride salt dihydrate of trans-1,2-bis(4-pyridyl)ethene |
| Authors of publication | Valdo, Ana Karoline Silva Mendanha; da Silva, Cameron Capeletti; Maia, Lauro June Queiroz; Sarotti, Ariel M.; Martins, Felipe T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 2 |
| Pages of publication | 346 |
| a | 4.7532 ± 0.0001 Å |
| b | 8.1538 ± 0.0002 Å |
| c | 10.0237 ± 0.0002 Å |
| α | 113.997 ± 0.001° |
| β | 91.275 ± 0.001° |
| γ | 90.003 ± 0.001° |
| Cell volume | 354.801 ± 0.014 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227216.cif |
| 191547 | 2017-02-04 | cif/ Updating files of 7227216 Original log message: Adding full bibliography for 7227216.cif. |
7227216.cif |
| 188825 | 2016-12-02 | cif/ Adding structures of 7227216 via cif-deposit CGI script. |
7227216.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.