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Information card for entry 2236577
Preview
| Coordinates | 2236577.cif |
|---|---|
| Structure factors | 2236577.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-{[2,2-Bis(diethylamino)ethan-2-yliumthioyl]sulfanyl}-1,1- bis(diethylamino)ethylium bis(perchlorate) |
|---|---|
| Formula | C20 H42 Cl2 N4 O8 S2 |
| Calculated formula | C20 H42 Cl2 N4 O8 S2 |
| SMILES | C(=S)(C(=[N+](CC)CC)N(CC)CC)SCC(=[N+](CC)CC)N(CC)CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | 2-{[2,2-Bis(diethylamino)ethan-2-yliumthioyl]sulfanyl}-1,1-bis(diethylamino)ethylium bis(perchlorate) |
| Authors of publication | Ohno, Keiji; Sugaya, Tomoaki; Fujihara, Takashi; Nagasawa, Akira |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2753 - o2754 |
| a | 8.4158 ± 0.0007 Å |
| b | 16.1889 ± 0.0013 Å |
| c | 21.7213 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2959.4 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0723 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1298 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
2236577.cif 2236577.hkl |
| 201979 | 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. |
2236577.cif 2236577.hkl |
| 181287 | 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 2/23/65. |
2236577.cif 2236577.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. |
2236577.cif 2236577.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236577.cif 2236577.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. | 2236577.cif 2236577.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236577.cif 2236577.hkl |
| 70157 | 2012-12-21 | cif/ Adding structures of 2236577 via cif-deposit CGI script. |
2236577.cif |
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Users of the data should acknowledge the original authors of the
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