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Information card for entry 4108389
Preview
| Coordinates | 4108389.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H90 Mo O3 P Si3 |
|---|---|
| Calculated formula | C39 H90 Mo O3 P Si3 |
| SMILES | [Mo]([P](C)(C)C)(O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C |
| Title of publication | Low Coordinate, Monomeric Molybdenum and Tungsten(III) Complexes: Structure, Reactivity and Calculational Studies of (silox)3Mo and (silox)3ML (M = Mo, W; L = PMe3, CO; silox =tBu3SiO) |
| Authors of publication | David S. Kuiper; Peter T. Wolczanski; Emil B. Lobkovsky; Thomas R. Cundari |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 12931 - 12943 |
| a | 23.422 ± 0.003 Å |
| b | 12.7232 ± 0.0014 Å |
| c | 33.774 ± 0.004 Å |
| α | 90° |
| β | 108.588 ± 0.002° |
| γ | 90° |
| Cell volume | 9540 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4108389.cif |
| 178829 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/83. |
4108389.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108389.cif |
| 56743 | 2012-05-15 | cif/ Adding structures of 4108389 via cif-deposit CGI script. |
4108389.cif |
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Users of the data should acknowledge the original authors of the
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