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Information card for entry 1514662
Preview
Coordinates | 1514662.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H37 Cl6 Ir N2 O3 |
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Calculated formula | C32 H37 Cl6 Ir N2 O3 |
Title of publication | Iridium(iii)-bis(oxazolinyl)phenyl catalysts for enantioselective C‒H functionalization |
Authors of publication | Owens, Clayton P.; Varela-Álvarez, Adrián; Boyarskikh, Vyacheslav; Musaev, Djamaladdin G.; Davies, Huw M. L.; Blakey, Simon B. |
Journal of publication | Chemical Science |
Year of publication | 2013 |
Journal volume | 4 |
Journal issue | 6 |
Pages of publication | 2590 |
a | 8.5561 ± 0.0012 Å |
b | 28.71 ± 0.004 Å |
c | 29.726 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7302.1 ± 1.7 Å3 |
Cell temperature | 173.2 K |
Ambient diffraction temperature | 173.2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0558 |
Residual factor for significantly intense reflections | 0.0465 |
Weighted residual factors for significantly intense reflections | 0.1062 |
Weighted residual factors for all reflections included in the refinement | 0.1102 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 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. |
1514662.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 {}' |
1514662.cif |
110215 | 2014-04-18 | cif/ Adding structures of 1514662 via cif-deposit CGI script. |
1514662.cif |
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Users of the data should acknowledge the original authors of the
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