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Information card for entry 4064485
Preview
| Coordinates | 4064485.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H34 Au F3 O4 P Rh S |
|---|---|
| Calculated formula | C34 H34 Au F3 O4 P Rh S |
| SMILES | [Au]([P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]12[cH]3[Rh]4567891([cH]2[cH]4[c]5([cH]36)OC)[CH]1=[CH]7CC[CH]8=[CH]9CC1.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Gold and Rhodium Transmetalation: Mechanistic Insights and Dual-Metal Reactivity |
| Authors of publication | Shi, Yili; Blum, Suzanne A. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 7 |
| Pages of publication | 1776 |
| a | 10.6068 ± 0.0006 Å |
| b | 13.4155 ± 0.0008 Å |
| c | 14.0248 ± 0.0008 Å |
| α | 62.0255 ± 0.0006° |
| β | 70.4309 ± 0.0006° |
| γ | 86.1671 ± 0.0007° |
| Cell volume | 1650.88 ± 0.17 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.021 |
| Residual factor for significantly intense reflections | 0.0198 |
| Weighted residual factors for significantly intense reflections | 0.0493 |
| Weighted residual factors for all reflections included in the refinement | 0.0499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4064485.cif |
| 178538 | 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 4/06/44. |
4064485.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 {}' |
4064485.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064485.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064485.cif |
| 32921 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064485 via cif-deposit CGI script. |
4064485.cif |
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