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Information card for entry 2227165
Preview
| Coordinates | 2227165.cif |
|---|---|
| Structure factors | 2227165.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Di-<i>n</i>-butylammonium 2-[(3,5-di-<i>tert</i>-butyl-4-hydroxybenzyl)sulfanyl]benzoate |
|---|---|
| Formula | C30 H47 N O3 S |
| Calculated formula | C30 H47 N O3 S |
| SMILES | C(=O)([O-])c1ccccc1SCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.[NH2+](CCCC)CCCC |
| Title of publication | Di-<i>n</i>-butylammonium 2-[(3,5-di-<i>tert</i>-butyl-4-hydroxybenzyl)sulfanyl]benzoate |
| Authors of publication | Alhadi, Abeer A.; Khaledi, Hamid; Mohd Ali, Hapipah; Olmstead, Marilyn M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2454 |
| a | 12.8631 ± 0.0005 Å |
| b | 20.1109 ± 0.0009 Å |
| c | 23.093 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5973.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 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. |
2227165.cif 2227165.hkl |
| 181192 | 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 2/22/71. |
2227165.cif 2227165.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. |
2227165.cif 2227165.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227165.cif 2227165.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. | 2227165.cif 2227165.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227165.cif 2227165.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227165.cif 2227165.hkl |
| 4202 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227165 via cif-deposit CGI script. |
2227165.cif |
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Users of the data should acknowledge the original authors of the
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