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Information card for entry 7016802
Preview
| Coordinates | 7016802.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Cp*Ir(C,NH2)I][CF3CO2] (8) |
|---|---|
| Formula | C49 H90 F3 I Ir N3 O2 |
| Calculated formula | C24 H30 F3 I Ir N3 O2 |
| SMILES | [Ir]12345(I)([NH2]c6c(N7C=1N(C=C7)C(C)C)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(C(=O)[O-])(F)(F)F |
| Title of publication | Variable coordination of amine functionalised N-heterocyclic carbene ligands to Ru, Rh and Ir: C-H and N-H activation and catalytic transfer hydrogenation. |
| Authors of publication | Cross, Warren B.; Daly, Christopher G.; Boutadla, Youcef; Singh, Kuldip |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 38 |
| Pages of publication | 9722 - 9730 |
| a | 16.957 ± 0.003 Å |
| b | 10.36 ± 0.002 Å |
| c | 21.186 ± 0.004 Å |
| α | 90° |
| β | 110.741 ± 0.004° |
| γ | 90° |
| Cell volume | 3480.6 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0949 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.795 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179872 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/68. |
7016802.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016802.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016802.cif |
| 28076 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7016797, 7016798, 7016799, 7016800, 7016801, 7016802 via cif-deposit CGI script. |
7016802.cif |
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