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Information card for entry 4084730
Preview
Coordinates | 4084730.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H42 Fe O6 P2 |
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Calculated formula | C28 H42 Fe O6 P2 |
SMILES | [Fe]1234([P]56OCC(CO6)(CO5)CC)([P]56OCC(CO5)(CO6)CC)(c5ccccc5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C |
Title of publication | Oxygen Atom Insertion into Iron(II) Phenyl and Methyl Bonds: A Key Step for Catalytic Hydrocarbon Functionalization |
Authors of publication | Mei, Jiajun; Pardue, Daniel B.; Kalman, Steven E.; Gunnoe, T. Brent; Cundari, Thomas R.; Sabat, Michal |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 19 |
Pages of publication | 5597 |
a | 9.8062 ± 0.0006 Å |
b | 11.0049 ± 0.0007 Å |
c | 13.4473 ± 0.0008 Å |
α | 87.573 ± 0.001° |
β | 87.291 ± 0.001° |
γ | 81.991 ± 0.001° |
Cell volume | 1434.48 ± 0.15 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0282 |
Residual factor for significantly intense reflections | 0.0275 |
Weighted residual factors for significantly intense reflections | 0.0755 |
Weighted residual factors for all reflections included in the refinement | 0.0759 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178736 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/47. |
4084730.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 {}' |
4084730.cif |
126804 | 2014-11-11 | cif/ Adding structures of 4084730 via cif-deposit CGI script. |
4084730.cif |
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Users of the data should acknowledge the original authors of the
structural data.