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Information card for entry 4074576
Preview
| Coordinates | 4074576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H28 Cl Ir N2 |
|---|---|
| Calculated formula | C23 H28 Cl Ir N2 |
| SMILES | [Ir]12345(Cl)(n6cccc6C=[N]1c1cc(cc(c1)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
| Title of publication | N−H versus C−H Activation of a Pyrrole Imine at {Cp*Ir}: A Computational and Experimental Study |
| Authors of publication | Davies, David L.; Donald, Steven M. A.; Al-Duaij, Omar; Fawcett, John; Little, Craig; Macgregor, Stuart A. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 26 |
| Pages of publication | 5976 |
| a | 16.48 ± 0.008 Å |
| b | 8.143 ± 0.004 Å |
| c | 16.836 ± 0.008 Å |
| α | 90° |
| β | 111.954 ± 0.007° |
| γ | 90° |
| Cell volume | 2095.5 ± 1.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0321 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4074576.cif |
| 178634 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/45. |
4074576.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074576.cif |
| 48458 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4074576, 4074577 via cif-deposit CGI script. |
4074576.cif |
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Users of the data should acknowledge the original authors of the
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