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Information card for entry 7032948
Preview
| Coordinates | 7032948.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H33 Cl3 F6 Ir N6 P |
|---|---|
| Calculated formula | C21 H33 Cl3 F6 Ir N6 P |
| SMILES | [Ir]12345(Cl)(c6n(CC)n[n+](c6c6[n+](nn(CC)c56)C)C)[c]5([c]2(C)[c]4([c]1(C)[c]35C)C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl |
| Title of publication | Catalytic oxygenation of sp3 "C-H" bonds with Ir(III) complexes of chelating triazoles and mesoionic carbenes. |
| Authors of publication | Hohloch, Stephan; Kaiser, Selina; Duecker, Fenja Leena; Bolje, Aljoša; Maity, Ramananda; Košmrlj, Janez; Sarkar, Biprajit |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 2 |
| Pages of publication | 686 - 693 |
| a | 7.6814 ± 0.0014 Å |
| b | 12.408 ± 0.002 Å |
| c | 16.186 ± 0.003 Å |
| α | 78.662 ± 0.004° |
| β | 85.451 ± 0.004° |
| γ | 72.021 ± 0.004° |
| Cell volume | 1438.4 ± 0.4 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180035 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/29. |
7032948.cif |
| 131015 | 2015-02-04 | cif/ Updating files of 7032946, 7032947, 7032948 Original log message: Adding full bibliography for 7032946--7032948.cif. |
7032948.cif |
| 126074 | 2014-10-31 | cif/ Adding structures of 7032946, 7032947, 7032948 via cif-deposit CGI script. |
7032948.cif |
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