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Information card for entry 4064687
Preview
| Coordinates | 4064687.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H51 Cl Ir N3 O2 |
|---|---|
| Calculated formula | C40 H51 Cl Ir N3 O2 |
| SMILES | [Ir](Cl)(c1n(n[n+](c1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O] |
| Title of publication | Synthesis of Highly Stable 1,3-Diaryl-1H-1,2,3-triazol-5-ylidenes and their Applications in Ruthenium-Catalyzed Olefin Metathesis. |
| Authors of publication | Bouffard, Jean; Keitz, Benjamin K.; Tonner, Ralf; Lavallo, Vincent; Guisado-Barrios, Gregorio; Frenking, Gernot; Grubbs, Robert H.; Bertrand, Guy |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 9 |
| Pages of publication | 2617 - 2627 |
| a | 17.8331 ± 0.0012 Å |
| b | 19.8924 ± 0.0014 Å |
| c | 21.1648 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7508.1 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0615 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178540 (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 4/06/46. |
4064687.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064687.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064687.cif |
| 33004 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064687, 4064688, 4064689, 4064690, 4064691 via cif-deposit CGI script. |
4064687.cif |
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