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Information card for entry 4060668
Preview
| Coordinates | 4060668.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H42 Li N2 P S Si2 |
|---|---|
| Calculated formula | C20 H42 Li N2 P S Si2 |
| SMILES | [Li]12([S](c3c(P1C([Si](C)(C)C)[Si](C)(C)C)cccc3)C)[N](C)(C)CC[N]2(C)C |
| Title of publication | Sterically Controlled Mono- or Dimetalation of a Thioether-Functionalized Phosphine and an Unusual Light-Induced Phosphide-Thiolate Rearrangement |
| Authors of publication | Stuart Blair; Keith Izod; Ross W. Harrington; William Clegg |
| Journal of publication | Organometallics |
| Year of publication | 2003 |
| Journal volume | 22 |
| Pages of publication | 302 - 308 |
| a | 11.8664 ± 0.0004 Å |
| b | 15.2844 ± 0.0005 Å |
| c | 14.9184 ± 0.0005 Å |
| α | 90° |
| β | 99.22 ± 0.002° |
| γ | 90° |
| Cell volume | 2670.8 ± 0.15 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178495 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/06. |
4060668.cif |
| 120119 | 2014-07-12 | Adding DOIs for range 4/06 structures | 4060668.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4060668.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4060668.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4060668.cif |
| 21 | 2008-01-26 | Replacing all my collected files in COD with a newly regenerated CIF files that now have correct syntax. |
4060668.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4060668.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4060668.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4060668.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4060668.cif |
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Users of the data should acknowledge the original authors of the
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