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Information card for entry 2231390
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| Coordinates | 2231390.cif |
|---|---|
| Structure factors | 2231390.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,3-Diisopropyl-4,5-dimethylimidazolium benzenesulfonate |
|---|---|
| Formula | C17 H26 N2 O3 S |
| Calculated formula | C17 H26 N2 O3 S |
| SMILES | S(=O)(=O)([O-])c1ccccc1.n1(c[n+](c(c1C)C)C(C)C)C(C)C |
| Title of publication | 1,3-Diisopropyl-4,5-dimethylimidazolium benzenesulfonate |
| Authors of publication | Sweidan, Kamal; Mallah, Eyad; Abu-Salem, Qutaiba; Steimann, Manfred; Maichle-Mössmer, Cäcilia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2205 |
| a | 8.8691 ± 0.0009 Å |
| b | 14.1494 ± 0.0015 Å |
| c | 14.32 ± 0.0014 Å |
| α | 87.082 ± 0.008° |
| β | 88.326 ± 0.008° |
| γ | 83.988 ± 0.008° |
| Cell volume | 1784.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.065 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231390.cif 2231390.hkl |
| 181235 | 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 2/23/13. |
2231390.cif 2231390.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. |
2231390.cif 2231390.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231390.cif 2231390.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. | 2231390.cif 2231390.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231390.cif 2231390.hkl |
| 27308 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231390 via cif-deposit CGI script. |
2231390.cif |
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Users of the data should acknowledge the original authors of the
structural data.