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Information card for entry 7200412
Preview
| Coordinates | 7200412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H19 I N2 O3 |
|---|---|
| Calculated formula | C26 H19 I N2 O3 |
| SMILES | Ic1ccc(cc1C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N(=O)=O |
| Title of publication | Intramolecular six-membered N–H⋯Br and N–H⋯I hydrogen bonding in aromatic amides in the absence of competing interactions |
| Authors of publication | Zhu, Yuan-Yuan; Jiang, Long; Li, Zhan-Ting |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 235 |
| a | 8.4506 ± 0.0009 Å |
| b | 9.3577 ± 0.001 Å |
| c | 15.3062 ± 0.0016 Å |
| α | 92.232 ± 0.001° |
| β | 95.942 ± 0.001° |
| γ | 111.294 ± 0.001° |
| Cell volume | 1117.9 ± 0.2 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 | 0.0346 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0655 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7200412.cif |
| 180335 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/04. |
7200412.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200412.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200412.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200412.cif |
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Users of the data should acknowledge the original authors of the
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