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Information card for entry 4102757
Preview
| Coordinates | 4102757.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C74 H62 B Cl F24 Ir N4 Na |
|---|---|
| Calculated formula | C74 H62 B Cl F24 Ir N4 Na |
| SMILES | [IrH2](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(C)cc(C)cc1C)(=C1N(C=CN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)Cl.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+] |
| Title of publication | Dehydrogenation of Saturated CC and BN Bonds at Cationic N-Heterocyclic Carbene Stabilized M(III) Centers (M = Rh, Ir) |
| Authors of publication | Christina Y. Tang; Amber L. Thompson; Simon Aldridge |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 10578 - 10591 |
| a | 22.7234 ± 0.0003 Å |
| b | 18.7031 ± 0.0003 Å |
| c | 19.6595 ± 0.0002 Å |
| α | 90° |
| β | 116.051 ± 0.0007° |
| γ | 90° |
| Cell volume | 7506.39 ± 0.18 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 8 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0773 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for all reflections | 0.1556 |
| Weighted residual factors for significantly intense reflections | 0.1461 |
| Weighted residual factors for all reflections included in the refinement | 0.1556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.938 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4102757.cif |
| 178773 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/27. |
4102757.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 {}' |
4102757.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102757.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102757.cif |
| 25674 | 2011-09-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4102757 via cif-deposit CGI script. |
4102757.cif |
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Users of the data should acknowledge the original authors of the
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