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Information card for entry 1518729
Preview
| Coordinates | 1518729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H52 Cl Ir N4 O2 P2 |
|---|---|
| Calculated formula | C47 H44 Cl Ir N4 O2 P2 |
| SMILES | [Ir](=C1N(P2N(C(c3ccccc3)c3ccccc3)P(N1c1c(cc(cc1C)C)C)N2C(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)(Cl)(C#[O])C#[O] |
| Title of publication | Extending N-heterocyclic carbene ligands into the third dimension: a new type of hybrid phosphazane/NHC system |
| Authors of publication | Roth, Torsten; Vasilenko, Vladislav; Benson, Callum G. M.; Wadepohl, Hubert; Wright, Dominic S.; Gade, Lutz H. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 2506 |
| a | 30.1754 ± 0.0004 Å |
| b | 30.1754 ± 0.0004 Å |
| c | 27.5094 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 21692.9 ± 0.5 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518729.cif |
| 134903 | 2015-04-06 | cif/ Updating files of 1518727, 1518728, 1518729, 1518730, 1518731 Original log message: Adding full bibliography for 1518727--1518731.cif. |
1518729.cif |
| 131859 | 2015-02-14 | cif/ Adding structures of 1518727, 1518728, 1518729, 1518730, 1518731 via cif-deposit CGI script. |
1518729.cif |
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Users of the data should acknowledge the original authors of the
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