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Information card for entry 1507079
Preview
| Coordinates | 1507079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (-)-(S)-[(eta4-1,5-cyclooctadiene)-{4-tert-butyl-2-(1-diphenyl- phosphinite-1-methyl-ethyl)-4,5-dihydro-oxazole}iridium(I)]- tetrakis[3,5-bis(trifluoromethyl)phenyl]borate |
|---|---|
| Formula | C124 H104 B2 F48 Ir2 N2 O4 P2 |
| Calculated formula | C62 H52 B F24 Ir N O2 P |
| Title of publication | SimplePHOX, a readily available chiral ligand system for iridium-catalyzed asymmetric hydrogenation. |
| Authors of publication | Smidt, Sebastian P.; Menges, Frederik; Pfaltz, Andreas |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 2023 - 2026 |
| a | 12.8996 ± 0.0003 Å |
| b | 12.9357 ± 0.0001 Å |
| c | 22.1831 ± 0.0003 Å |
| α | 105.044 ± 0.001° |
| β | 92.7318 ± 0.0017° |
| γ | 117.366 ± 0.0013° |
| Cell volume | 3113.94 ± 0.1 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 8 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for all reflections included in the refinement | 0.0462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0325 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189985 (current) | 2017-01-06 | cif/1/50/ (antanas@echidna.ibt.lt) Changing the _atom_site_label data item values to match the ones in related data items (e. g. _atom_site_aniso_label) and correcting typos in the _geom_angle_atom_site_label_* data item values in entry 1507079. |
1507079.cif |
| 189980 | 2017-01-06 | cif/1/50/70/ (antanas@echidna.ibt.lt) Changing the _atom_type_symbol data item values to match the ones in related data items (e. g. _atom_site_type_symbol). |
1507079.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507079.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 {}' |
1507079.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507079.cif |
| 51659 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507079, 1507080, 1507081 via cif-deposit CGI script. |
1507079.cif |
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