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Information card for entry 2233772
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| Coordinates | 2233772.cif |
|---|---|
| Structure factors | 2233772.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(2-Chlorophenyl)iminomethyl]-4,6-diiodophenol |
|---|---|
| Formula | C13 H8 Cl I2 N O |
| Calculated formula | C13 H8 Cl I2 N O |
| SMILES | Ic1cc(/C=N/c2ccccc2Cl)c(c(c1)I)O |
| Title of publication | 2-[(2-Chlorophenyl)iminomethyl]-4,6-diiodophenol |
| Authors of publication | Ji, Hao; Yang, Yong-An; Ma, Hua-Ping; Zhu, Hai-Liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o841 |
| a | 15.8432 ± 0.0017 Å |
| b | 6.9942 ± 0.0008 Å |
| c | 13.1975 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1462.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233772.cif 2233772.hkl |
| 181259 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/37. |
2233772.cif 2233772.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233772.cif 2233772.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233772.cif 2233772.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233772.cif 2233772.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233772.cif 2233772.hkl |
| 51019 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233772 via cif-deposit CGI script. |
2233772.cif |
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Users of the data should acknowledge the original authors of the
structural data.