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Information card for entry 7216536
Preview
| Coordinates | 7216536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 I N3 O6 |
|---|---|
| Calculated formula | C14 H12 I N3 O6 |
| SMILES | Ic1cc(C)c(cc1)[NH3+].N(=O)(=O)c1cc(cc(C(=O)[O-])c1)N(=O)=O |
| Title of publication | Turning colour on and off using molecular disorder and proton transfer in multi-component molecular complexes |
| Authors of publication | Jones, Charlotte L.; Wilson, Chick C.; Thomas, Lynne H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5849 |
| a | 10.756 ± 0.009 Å |
| b | 5.79 ± 0.004 Å |
| c | 13.363 ± 0.009 Å |
| α | 90° |
| β | 107.859 ± 0.008° |
| γ | 90° |
| Cell volume | 792.1 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0133 |
| Residual factor for significantly intense reflections | 0.0131 |
| Weighted residual factors for significantly intense reflections | 0.0332 |
| Weighted residual factors for all reflections included in the refinement | 0.0332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216536.cif |
| 180496 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65. |
7216536.cif |
| 119404 | 2014-07-07 | cif/ Updating files of 7216532, 7216533, 7216534, 7216535, 7216536, 7216537 Original log message: Adding full bibliography for 7216532--7216537.cif. |
7216536.cif |
| 116422 | 2014-06-11 | cif/ Adding structures of 7216532, 7216533, 7216534, 7216535, 7216536, 7216537 via cif-deposit CGI script. |
7216536.cif |
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Users of the data should acknowledge the original authors of the
structural data.