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Information card for entry 4063919
Preview
| Coordinates | 4063919.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | kms231 |
|---|---|
| Chemical name | kms231 |
| Formula | C34 H37 Cl6 Ir N4 |
| Calculated formula | C34 H37 Cl6 Ir N4 |
| SMILES | c12c3cccc1CN1C(N(C=C1)c1c(cc(cc1C)C)C)=[Ir]2(=C1N(C3)C=CN1c1c(cc(cc1C)C)C)(Cl)Cl.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Synthesis, Structure, and Reactivity of Iridium NHC Pincer Complexes |
| Authors of publication | Schultz, Katherine M.; Goldberg, Karen I.; Gusev, Dmitry G.; Heinekey, D. Michael |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 6 |
| Pages of publication | 1429 |
| a | 7.9882 ± 0.0002 Å |
| b | 21.6841 ± 0.0006 Å |
| c | 20.0752 ± 0.0005 Å |
| α | 90° |
| β | 90.149 ± 0.001° |
| γ | 90° |
| Cell volume | 3477.35 ± 0.16 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178534 (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 4/06/39. |
4063919.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063919.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063919.cif |
| 32721 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4063918, 4063919 via cif-deposit CGI script. |
4063919.cif |
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Users of the data should acknowledge the original authors of the
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