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Information card for entry 4074656
Preview
| Coordinates | 4074656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H34 Cl Ir N2 |
|---|---|
| Calculated formula | C21 H34 Cl Ir N2 |
| SMILES | [Ir]12345(Cl)(=C6N(C(=C(N6C(C)C)C)C)C(C)C5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C |
| Title of publication | Synthesis of New Iridium N-Heterocyclic Carbene Complexes and Facile Intramolecular Alkyl C−H Bond Activation Reactions of the Carbene Ligand |
| Authors of publication | Hanasaka, Fumihiro; Tanabe, Yusuke; Fujita, Ken-ichi; Yamaguchi, Ryohei |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 4 |
| Pages of publication | 826 |
| a | 31.612 ± 0.003 Å |
| b | 16.459 ± 0.002 Å |
| c | 8.331 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4334.6 ± 1.2 Å3 |
| Cell temperature | 291.2 K |
| Ambient diffraction temperature | 291.2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for all reflections | 0.035 |
| Weighted residual factors for all reflections included in the refinement | 0.035 |
| Goodness-of-fit parameter for all reflections | 1.457 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.46 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4074656.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 {}' |
4074656.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074656.cif |
| 48634 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074656, 4074657 via cif-deposit CGI script. |
4074656.cif |
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