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Information card for entry 1544511
Preview
| Coordinates | 1544511.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ir(pyalk)2Cl2, "maroon isomer" |
|---|---|
| Chemical name | trans-Cl, cis-O, cis-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridium(IV) |
| Formula | C16 H20 Cl2 Ir N2 O2 |
| Calculated formula | C16 H20 Cl2 Ir N2 O2 |
| SMILES | [Ir]12(Cl)(Cl)(OC(c3[n]1cccc3)(C)C)OC(c1[n]2cccc1)(C)C |
| 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 | 16.9129 ± 0.0003 Å |
| b | 16.9129 ± 0.0003 Å |
| c | 25.3688 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7256.6 ± 0.5 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 6 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0239 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0516 |
| Weighted residual factors for all reflections included in the refinement | 0.0519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215051 (current) | 2019-05-13 | cif/1 Fixing Z values and formulae |
1544511.cif |
| 196354 | 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. |
1544511.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. |
1544511.cif |
| 188022 | 2016-11-08 | cif/ Adding structures of 1544510, 1544511, 1544512, 1544513, 1544514, 1544515, 1544516, 1544517 via cif-deposit CGI script. |
1544511.cif |
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