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Information card for entry 1518355
Preview
| Coordinates | 1518355.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H44 K N2 O13 Rh |
|---|---|
| Calculated formula | C32 H44 K N2 O13 Rh |
| SMILES | [Rh]1234([O]5c6c([CH]2=[CH2]1)cc(N(=O)=O)cc6)[O](c1c([CH]4=[CH2]3)cc(N(=O)=O)cc1)[K]512346[O]5CC[O]1CC[O]2CC[O]3CC[O]4CC[O]6CC5.O1CCCC1 |
| Title of publication | Mechanistic insights into hydroacylation with non-chelating aldehydes |
| Authors of publication | Murphy, Stephen K.; Bruch, Achim; Dong, Vy M. |
| Journal of publication | Chemical Science |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 174 - 180 |
| a | 13.6052 ± 0.0006 Å |
| b | 19.6523 ± 0.0009 Å |
| c | 14.3113 ± 0.0007 Å |
| α | 90° |
| β | 105.559 ± 0.0005° |
| γ | 90° |
| Cell volume | 3686.2 ± 0.3 Å3 |
| Cell temperature | 88 ± 2 K |
| Ambient diffraction temperature | 88 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0267 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.065 |
| Weighted residual factors for all reflections included in the refinement | 0.0658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274636 (current) | 2022-04-22 | cif/1/51/83/ Updated bibliographic information in entry 1518355. |
1518355.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518355.cif |
| 130973 | 2015-02-04 | cif/ Updating files of 1518355 Original log message: Adding full bibliography for 1518355.cif. |
1518355.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 {}' |
1518355.cif |
| 128033 | 2014-12-02 | cif/ Adding structures of 1518355 via cif-deposit CGI script. |
1518355.cif |
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Users of the data should acknowledge the original authors of the
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