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Information card for entry 2225530
Preview
| Coordinates | 2225530.cif |
|---|---|
| Structure factors | 2225530.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-Iodoanilinium perchlorate |
|---|---|
| Formula | C6 H7 Cl I N O4 |
| Calculated formula | C6 H7 Cl I N O4 |
| SMILES | Ic1ccc([NH3+])cc1.Cl(=O)(=O)(=O)[O-] |
| Title of publication | 4-Iodoanilinium perchlorate |
| Authors of publication | SiMa, Weiwei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o895 |
| a | 5.105 ± 0.001 Å |
| b | 7.2445 ± 0.0014 Å |
| c | 13.359 ± 0.003 Å |
| α | 89.47 ± 0.03° |
| β | 88.74 ± 0.03° |
| γ | 74.61 ± 0.03° |
| Cell volume | 476.22 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0689 |
| Weighted residual factors for all reflections included in the refinement | 0.0713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2225530.cif 2225530.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2225530.cif 2225530.hkl |
| 181176 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/55. |
2225530.cif 2225530.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225530.cif 2225530.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225530.cif 2225530.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. | 2225530.cif 2225530.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225530.cif 2225530.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225530.cif 2225530.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225530.cif |
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Users of the data should acknowledge the original authors of the
structural data.