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Information card for entry 1544512
Preview
| Coordinates | 1544512.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ir(pyalk)(Hpyalk)Cl2, red isomer |
|---|---|
| Chemical name | Hydrogen cis-Cl, cis-O, cis-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridate(III) |
| Formula | C16 H23 Cl2 Ir N2 O3 |
| Calculated formula | C16 H23 Cl2 Ir N2 O3 |
| SMILES | [Ir]12(Cl)(Cl)([OH]C(c3[n]2cccc3)(C)C)OC(c2[n]1cccc2)(C)C.O |
| Title of publication | A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties. |
| Authors of publication | Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Vinyard, David J.; Batista, Victor S.; Brudvig, Gary W.; Crabtree, Robert H. |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 1642 - 1652 |
| a | 8.8884 ± 0.0003 Å |
| b | 9.6675 ± 0.0003 Å |
| c | 12.5862 ± 0.0009 Å |
| α | 95.132 ± 0.007° |
| β | 109.482 ± 0.008° |
| γ | 110.349 ± 0.008° |
| Cell volume | 929.79 ± 0.12 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 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 | 0.0183 |
| Residual factor for significantly intense reflections | 0.0171 |
| Weighted residual factors for significantly intense reflections | 0.0444 |
| Weighted residual factors for all reflections included in the refinement | 0.0452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.881 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196354 (current) | 2017-05-06 | cif/ Updating files of 1544510, 1544511, 1544512, 1544513, 1544514, 1544515, 1544516, 1544517 Original log message: Adding full bibliography for 1544510--1544517.cif. |
1544512.cif |
| 191525 | 2017-02-04 | cif/ Updating files of 1544510, 1544511, 1544512, 1544513, 1544514, 1544515, 1544516, 1544517 Original log message: Adding full bibliography for 1544510--1544517.cif. |
1544512.cif |
| 188022 | 2016-11-08 | cif/ Adding structures of 1544510, 1544511, 1544512, 1544513, 1544514, 1544515, 1544516, 1544517 via cif-deposit CGI script. |
1544512.cif |
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Users of the data should acknowledge the original authors of the
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