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Information card for entry 4063277
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| Coordinates | 4063277.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Ru(Cp){OC(O-t-Bu)O}(eta3-PhCH-CH-CH2))[PF6] |
|---|---|
| Formula | C19 H23 F6 O3 P Ru |
| Calculated formula | C19 H23 F6.168 O3 P Ru |
| Title of publication | Synthesis, X-ray Studies, and Catalytic Allylic Amination Reactions with Ruthenium(IV) Allyl Carbonate Complexes |
| Authors of publication | Ignacio Fernández; René Hermatschweiler; Paul S. Pregosin; Alberto Albinati; Silvia Rizzato |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 2 |
| Pages of publication | 323 - 330 |
| a | 9.8687 ± 0.001 Å |
| b | 11.046 ± 0.0011 Å |
| c | 19.243 ± 0.002 Å |
| α | 90 ± 0.002° |
| β | 91.657 ± 0.002° |
| γ | 90 ± 0.002° |
| Cell volume | 2096.7 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.0829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178527 (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 4/06/32. |
4063277.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4063277.cif |
| 120119 | 2014-07-12 | Adding DOIs for range 4/06 structures | 4063277.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063277.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. |
4063277.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. |
4063277.cif |
| 38 | 2008-01-28 | Adding CIF files from the xyz-extraction/deposit/deposition-2008.01.28/cif/ directory. (Chemistry_Letters-2005-issues10-12 and Organometallics-2006-2007-issue2 ) |
4063277.cif |
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Users of the data should acknowledge the original authors of the
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