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Information card for entry 2229495
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| Coordinates | 2229495.cif |
|---|---|
| Structure factors | 2229495.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-iodoanilinium perchlorate‒18-crown-6 (1/1) |
|---|---|
| Formula | C18 H31 Cl I N O10 |
| Calculated formula | C18 H31 Cl I N O10 |
| SMILES | C1COCCOCCOCCOCCOCCO1.Ic1ccc([NH3+])cc1.Cl(=O)(=O)(=O)[O-] |
| Title of publication | 4-Iodoanilinium perchlorate 18-crown-6 clathrate |
| Authors of publication | Zhang, Yi; Zhao, Min-Min |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o596 |
| a | 15.8805 ± 0.0011 Å |
| b | 11.3878 ± 0.0011 Å |
| c | 12.6754 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2292.3 ± 0.3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0278 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181215 (current) | 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 2/22/94. |
2229495.cif 2229495.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. |
2229495.cif 2229495.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229495.cif 2229495.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. | 2229495.cif 2229495.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229495.cif 2229495.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229495.cif 2229495.hkl |
| 17553 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229495 via cif-deposit CGI script. |
2229495.cif |
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Users of the data should acknowledge the original authors of the
structural data.