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Information card for entry 4085688
Preview
| Coordinates | 4085688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [T-4-S]-chlorido(methyl 4,6-O-benzylidene-2,3-diamino-2,3-dideoxy-alpha-D-glucopyranoside)-pentamethyl-pentahapto-cyclopentadienyliridium(III) tetrafluoridoborate |
|---|---|
| Formula | C24 H35 B Cl F4 Ir N2 O4 |
| Calculated formula | C24 H35 B Cl F4 Ir N2 O4 |
| SMILES | [Ir]12345(Cl)([NH2][C@H]6[C@@H](OC)O[C@H]7[C@@H](O[C@@H](OC7)c7ccccc7)[C@@H]6[NH2]1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[B](F)(F)(F)[F-] |
| Title of publication | Diaminohexopyranosides as Ligands in Half-Sandwich Ruthenium(II), Rhodium(III), and Iridium(III) Complexes |
| Authors of publication | Böge, Matthias; Fowelin, Christian; Bednarski, Patrick; Heck, Jürgen |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 8 |
| Pages of publication | 1507 |
| a | 12.6278 ± 0.0015 Å |
| b | 16.231 ± 0.002 Å |
| c | 35.695 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7316.1 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4085688.cif |
| 138301 | 2015-06-05 | cif/ Updating files of 4085684, 4085685, 4085686, 4085687, 4085688, 4085689, 4085690, 4085691, 4085692 Original log message: Adding full bibliography for 4085684--4085692.cif. |
4085688.cif |
| 136329 | 2015-05-13 | cif/ Adding structures of 4085684, 4085685, 4085686, 4085687, 4085688, 4085689, 4085690, 4085691, 4085692 via cif-deposit CGI script. |
4085688.cif |
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Users of the data should acknowledge the original authors of the
structural data.