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Information card for entry 4321391
Preview
| Coordinates | 4321391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H33 N3 O13 Ru3 |
|---|---|
| Calculated formula | C27 H33 N3 O13 Ru3 |
| SMILES | c1c[n]([Ru]2345[O]=C(O[Ru]67([n]8ccccc8)([O]=C(C)O3)[O]=C(C)O[Ru]([n]3ccccc3)([O]=C(C)O2)(OC(C)=[O]4)([O]=C(C)O6)[O]57)C)ccc1 |
| Title of publication | Comparison between Iron and Ruthenium Reagents Mediating GifIV-Type Oxygenation of Cyclohexane |
| Authors of publication | Scott B. Marr; Richard O. Carvel; David T. Richens; Hyun-Jin Lee; Michael Lane; Pericles Stavropoulos |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 4630 - 4638 |
| a | 17.436 ± 0.004 Å |
| b | 17.436 ± 0.004 Å |
| c | 10.907 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2871.6 ± 1.2 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0521 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.337 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4321391.cif |
| 179316 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/13. |
4321391.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321391.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321391.cif |
| 18761 | 2011-05-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4321391 via cif-deposit CGI script. |
4321391.cif |
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