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Information card for entry 4322568
Preview
| Coordinates | 4322568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C23 H22 N4 O3 S2 W |
|---|---|
| Calculated formula | C23 H22 N4 O3 S2 W |
| SMILES | [W]12(Sc3ccc(cc3S1)C)([n]1cccc3ccc4ccc[n]2c4c13)(N=O)N=O.O1CCCC1 |
| Title of publication | Reaction of .NO Thiolate and Thiol Complexes: Elimination of PhSNO from W(phen)(CO)2(SPh)2, CO from W(phen)(CO)2((-S)2Arene), and HNO from W(phen)(CO)3(RSH) |
| Authors of publication | Kenneth B. Capps; Andreas Bauer; Khalil A. Abboud; Carl D. Hoff |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 6212 - 6217 |
| a | 9.5899 ± 0.0004 Å |
| b | 16.7921 ± 0.0008 Å |
| c | 15.5309 ± 0.0007 Å |
| α | 90° |
| β | 100.359 ± 0.001° |
| γ | 90° |
| Cell volume | 2460.25 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4322568.cif |
| 179328 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/25. |
4322568.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4322568.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4322568.cif |
| 20879 | 2011-06-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4322568 via cif-deposit CGI script. |
4322568.cif |
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Users of the data should acknowledge the original authors of the
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