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Information card for entry 4119549
Preview
| Coordinates | 4119549.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H48 Br3 Cl3 Ir N9 Pd |
|---|---|
| Calculated formula | C38 H48 Br3 Cl3 Ir N9 Pd |
| SMILES | C(#N)C.[Ir]12345(Br)(=C6N(C=CN6c6cc7N8C(=[Pd](Br)(Br)=C9N(c7cc56)C=CN9CC)N(C=C8)CC)CC)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.ClC(Cl)Cl.N#CC.N#CC |
| Title of publication | Heterobimetallic Carbene Complexes by a Single-Step Site-Selective Metalation of a Tricarbene Ligand |
| Authors of publication | Ramananda Maity; Hannah Koppetz; Alexander Hepp; F. Ekkehardt Hahn |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 4966 - 4969 |
| a | 19.7295 ± 0.0004 Å |
| b | 11.3958 ± 0.0002 Å |
| c | 21.2743 ± 0.0004 Å |
| α | 90° |
| β | 107.549 ± 0.001° |
| γ | 90° |
| Cell volume | 4560.56 ± 0.15 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.061 |
| Weighted residual factors for all reflections included in the refinement | 0.0666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178966 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95. |
4119549.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4119549.cif |
| 103708 | 2014-03-06 | cif/ Adding structures of 4119549 via cif-deposit CGI script. |
4119549.cif |
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Users of the data should acknowledge the original authors of the
structural data.