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Information card for entry 4069686
Preview
| Coordinates | 4069686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H36 Cl3 N2 O2 P Ru |
|---|---|
| Calculated formula | C31 H32 Cl3 N2 O2 P Ru |
| SMILES | C12N(C=CN1C[CH]1=[CH2][Ru]=234561([cH]1[cH]6[cH]5[cH]4[cH]31)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C.C(Cl)Cl.[Cl-].O.O |
| Title of publication | Chelating NHC Ruthenium(II) Complexes as Robust Homogeneous Hydrogenation Catalysts |
| Authors of publication | Gandolfi, Claudio; Heckenroth, Marion; Neels, Antonia; Laurenczy, Gábor; Albrecht, Martin |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 17 |
| Pages of publication | 5112 |
| a | 33.7082 ± 0.001 Å |
| b | 10.004 ± 0.0003 Å |
| c | 37.0802 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12504.1 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1083 |
| Residual factor for significantly intense reflections | 0.0724 |
| Weighted residual factors for significantly intense reflections | 0.1845 |
| Weighted residual factors for all reflections included in the refinement | 0.2015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178585 (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 4/06/96. |
4069686.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 {}' |
4069686.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069686.cif |
| 40390 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069686, 4069687, 4069688, 4069689 via cif-deposit CGI script. |
4069686.cif |
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