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Information card for entry 4069494
Preview
| Coordinates | 4069494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H54 I2 Ir2 N4 |
|---|---|
| Calculated formula | C38 H54 I2 Ir2 N4 |
| SMILES | [Ir]123(=C4N(C=CN4CCCC)c4cc(c(C)cc4C)N4C(=[Ir]567([CH]8=[CH]5CC[CH]6=[CH]7CC8)I)N(C=C4)CCCC)([CH]4=[CH]1CC[CH]2=[CH]3CC4)I |
| Title of publication | Reaction Intermediates in the Synthesis of New Hydrido, N-Heterocyclic Dicarbene Iridium(III) Pincer Complexes |
| Authors of publication | Raynal, Matthieu; Pattacini, Roberto; Cazin, Catherine S. J.; Vallée, Christophe; Olivier-Bourbigou, Hélène; Braunstein, Pierre |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 14 |
| Pages of publication | 4028 |
| a | 13.967 ± 0.0005 Å |
| b | 8.6217 ± 0.0003 Å |
| c | 16.4429 ± 0.0007 Å |
| α | 90° |
| β | 90.031 ± 0.002° |
| γ | 90° |
| Cell volume | 1980.04 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0633 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178583 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/94. |
4069494.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069494.cif |
| 40309 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069492, 4069493, 4069494, 4069495, 4069496, 4069497 via cif-deposit CGI script. |
4069494.cif |
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