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Information card for entry 4104105
Preview
| Coordinates | 4104105.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H30 F3 P2 Rh |
|---|---|
| Calculated formula | C37 H30 F3 P2 Rh |
| SMILES | [Rh](=C(F)F)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(F)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Fluxionality of [(Ph3P)3Rh(X)]: The Extreme Case of X = CF3 |
| Authors of publication | Jenni Goodman; Vladimir V. Grushin; Roman B. Larichev; Stuart A. Macgregor; William J. Marshall; D. Christopher Roe |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 4236 - 4238 |
| a | 9.3464 ± 0.0012 Å |
| b | 9.6524 ± 0.0012 Å |
| c | 17.381 ± 0.002 Å |
| α | 91.468 ± 0.002° |
| β | 99.123 ± 0.002° |
| γ | 95.298 ± 0.002° |
| Cell volume | 1540.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178787 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/41. |
4104105.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4104105.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104105.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104105.cif |
| 28613 | 2011-10-30 | ../uploads/cif-deposit/cod/cif Adding structures of 4104105 via cif-deposit CGI script. |
4104105.cif |
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Users of the data should acknowledge the original authors of the
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