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Information card for entry 8101830
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| Coordinates | 8101830.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Common name | benzyltrimethylammonium dithiobenzoate |
|---|---|
| Chemical name | benzyltrimethylammonium dithiobenzoate |
| Formula | C17 H21 N S2 |
| Calculated formula | C17 H21 N S2 |
| SMILES | S=C([S-])c1ccccc1.C[N+](C)(C)Cc1ccccc1 |
| Title of publication | Crystal structure of benzyltrimethylammonium dithiobenzoate, [C~6~H~5~CH~2~N (CH~3~)~3~][C~6~H~5~CS~2~] |
| Authors of publication | A. Mahjoub |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 473 - 474 |
| a | 9.3909 ± 0.0019 Å |
| b | 10.769 ± 0.002 Å |
| c | 31.959 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3232 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1807 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0744 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.748 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101830.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101830.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101830.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101830.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101830.cif |
| 12569 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101830 via cif-deposit CGI script. |
8101830.cif |
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Users of the data should acknowledge the original authors of the
structural data.