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Information card for entry 1518728
Preview
| Coordinates | 1518728.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C67 H72 Cl Ir N4 P2 |
|---|---|
| Calculated formula | C67 H72 Cl Ir N4 P2 |
| SMILES | [Ir]123(Cl)(=C4N(P5N(C(c6ccccc6)c6ccccc6)P(N5C(c5ccccc5)c5ccccc5)N4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.c1(ccccc1)C.c1(ccccc1)C |
| 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 | 11.53121 ± 0.00012 Å |
| b | 15.09347 ± 0.00018 Å |
| c | 16.48026 ± 0.00017 Å |
| α | 91.4726 ± 0.0009° |
| β | 100.955 ± 0.0009° |
| γ | 90.9436 ± 0.0009° |
| Cell volume | 2814.45 ± 0.05 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections included in the refinement | 0.0747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| 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. |
1518728.cif |
| 134903 | 2015-04-06 | cif/ Updating files of 1518727, 1518728, 1518729, 1518730, 1518731 Original log message: Adding full bibliography for 1518727--1518731.cif. |
1518728.cif |
| 131859 | 2015-02-14 | cif/ Adding structures of 1518727, 1518728, 1518729, 1518730, 1518731 via cif-deposit CGI script. |
1518728.cif |
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Users of the data should acknowledge the original authors of the
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