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Information card for entry 7012056
Preview
| Coordinates | 7012056.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H27 N3 S |
|---|---|
| Calculated formula | C12 H27 N3 S |
| SMILES | S(=NC(C)(C)C)(=NC(C)(C)C)=NC(C)(C)C |
| Title of publication | Bis(tert-butyl)sulfurdiimide, S(NBut)2, and tris(tert-butyl)sulfurtriimide, S(NBut)3: structures by gas electron diffraction, X-ray crystallography and ab initio calculations |
| Authors of publication | Hinchley, Sarah L.; Trickey, Peter; Robertson, Heather E.; Smart, Bruce A.; Rankin, David W. H.; Leusser, Dirk; Walfort, Bernhard; Stalke, Dietmar; Bühl, Michael; Obrey, Stephen J. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2002 |
| Journal issue | 24 |
| Pages of publication | 4607 |
| a | 9.3228 ± 0.0003 Å |
| b | 9.3455 ± 0.0003 Å |
| c | 10.6675 ± 0.0003 Å |
| α | 70.515 ± 0.001° |
| β | 77.571 ± 0.001° |
| γ | 60.554 ± 0.001° |
| Cell volume | 761.52 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0343 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7012056.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7012056.cif |
| 179824 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/20. |
7012056.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012056.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012056.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012056.cif |
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