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Information card for entry 1517213
Preview
| Coordinates | 1517213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H11 Cl I N |
|---|---|
| Calculated formula | C13 H11 Cl I N |
| SMILES | Ic1ccc(/C=C/c2cc[nH+]cc2)cc1.[Cl-] |
| Title of publication | Role of hydrogen bonds in molecular packing of photoreactive crystals: templating photodimerization of protonated stilbazoles in crystalline state with a combination of water molecules and chloride ions. |
| Authors of publication | Mondal, Barnali; Zhang, Tingting; Prabhakar, Rajeev; Captain, Burjor; Ramamurthy, V. |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2014 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 1509 - 1520 |
| a | 8.6445 ± 0.0005 Å |
| b | 12.0822 ± 0.0006 Å |
| c | 13.2869 ± 0.0007 Å |
| α | 103.255 ± 0.001° |
| β | 107.303 ± 0.001° |
| γ | 97.032 ± 0.001° |
| Cell volume | 1262.22 ± 0.12 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 | 0.0325 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0654 |
| Weighted residual factors for all reflections included in the refinement | 0.0681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517213.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517213.cif |
| 126557 | 2014-11-06 | cif/ Updating files of 1517213, 1517214, 1517215, 1517216 Original log message: Adding full bibliography for 1517213--1517216.cif. |
1517213.cif |
| 120729 | 2014-07-24 | cif/ Adding structures of 1517213 via cif-deposit CGI script. |
1517213.cif |
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Users of the data should acknowledge the original authors of the
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