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Information card for entry 4085684
Preview
| Coordinates | 4085684.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | methyl 2,3-diazido-4,6-O-benzylidene-2,3-dideoxy-alpha-D-mannopyranoside |
|---|---|
| Chemical name | (2S,3S,4R,5R,6R,9R)-3,4-diazido-6-hydroxymethyl-2-methoxy-1-oxa- cyclohexane-5-ol benzaldehyde 5,7-acetal |
| Formula | C14 H16 N6 O4 |
| Calculated formula | C14 H16 N6 O4 |
| SMILES | O([C@H]1O[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@H](N=N#N)[C@@H]1N=N#N)C |
| 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 | 4.9655 ± 0.0007 Å |
| b | 15.917 ± 0.002 Å |
| c | 10.2142 ± 0.0014 Å |
| α | 90° |
| β | 102.764 ± 0.002° |
| γ | 90° |
| Cell volume | 787.34 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0396 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| 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. |
4085684.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4085684.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. |
4085684.cif |
| 136329 | 2015-05-13 | cif/ Adding structures of 4085684, 4085685, 4085686, 4085687, 4085688, 4085689, 4085690, 4085691, 4085692 via cif-deposit CGI script. |
4085684.cif |
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Users of the data should acknowledge the original authors of the
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