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Information card for entry 1567147
Preview
| Coordinates | 1567147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H42 I Ir N4 O P2 |
|---|---|
| Calculated formula | C23 H42 I Ir N4 O P2 |
| SMILES | [Ir]1([P](c2[nH]cc[n]12)(C(C)(C)C)C(C)(C)C)([P](c1[nH]ccn1)(C(C)(C)C)C(C)(C)C)C#[O].[I-] |
| Title of publication | The underappreciated influence of ancillary halide on metal-ligand proton tautomerism. |
| Authors of publication | Jain, Anant Kumar; Gau, Michael R.; Carroll, Patrick J.; Goldberg, Karen I. |
| Journal of publication | Chemical science |
| Year of publication | 2022 |
| Journal volume | 13 |
| Journal issue | 26 |
| Pages of publication | 7837 - 7845 |
| a | 17.9499 ± 0.0006 Å |
| b | 8.1504 ± 0.0002 Å |
| c | 21.5003 ± 0.0008 Å |
| α | 90° |
| β | 110.968 ± 0.004° |
| γ | 90° |
| Cell volume | 2937.18 ± 0.18 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0267 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0466 |
| Weighted residual factors for all reflections included in the refinement | 0.0478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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 |
|---|---|---|---|
| 288221 (current) | 2023-12-12 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9841. This change affected only the misspelt variants of the '_exptl_crystal_colour' data name. |
1567147.cif |
| 277104 | 2022-08-06 | cif/ Updating files of 1567146, 1567147, 1567148, 1567149, 1567150, 1567151, 1567152, 1567153 Original log message: Adding full bibliography for 1567146--1567153.cif. |
1567147.cif |
| 276114 | 2022-06-21 | cif/ Adding structures of 1567146, 1567147, 1567148, 1567149, 1567150, 1567151, 1567152, 1567153 via cif-deposit CGI script. |
1567147.cif |
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Users of the data should acknowledge the original authors of the
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