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Information card for entry 7004949
Preview
| Coordinates | 7004949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cyclooctadiene-(3,4,7,8-tetramethyl-1,10-phenanthroline,N,N')- iodo-iridium(i) chloromethane solvate |
|---|---|
| Chemical name | cyclooctadiene-(3,4,7,8-tetramethyl-1,10-phenanthroline,N,N')-iodo-iridium(I) chloromethane solvate |
| Formula | C25 H30 Cl2 I Ir N2 |
| Calculated formula | C25 H30 Cl2 I Ir N2 |
| SMILES | [Ir]1234(I)([n]5cc(c(c6c5c5[n]1cc(c(c5cc6)C)C)C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.C(Cl)Cl |
| Title of publication | Evaluation of the donor ability of phenanthrolines in iridium complexes by means of synchrotron radiation photoemission spectroscopy and DFT calculations. |
| Authors of publication | Crotti, Corrado; Farnetti, Erica; Filipuzzi, Serena; Stener, Mauro; Zangrando, Ennio; Moras, Paolo |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 1 |
| Pages of publication | 133 - 142 |
| a | 11.392 ± 0.003 Å |
| b | 14.036 ± 0.003 Å |
| c | 30.605 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4893.7 ± 1.8 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.141 |
| Weighted residual factors for all reflections included in the refinement | 0.16 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179753 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/49. |
7004949.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7004949.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7004949.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7004949.cif |
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