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Information card for entry 1552941
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| Coordinates | 1552941.cif |
|---|---|
| Structure factors | 1552941.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [Oxybis(ethane-1,2-diyl)]bis(dimethylammonium) octamolybdate dihydrate |
|---|---|
| Formula | C16 H44 D4 Mo8 N4 O30 |
| Calculated formula | C16 H44 D4 Mo8 N4 O30 |
| SMILES | C[NH+](CCOCC[NH+](C)C)C.[O]1234[Mo]5678([O]9[Mo]%10%11%1237([O]3[Mo]7%132%10(O[Mo]167(O5)(=O)(=O)O[Mo]12564([O]47%12[Mo]%1035([O]%131)(O[Mo]14%10(O%11)(O[Mo]9671([O]82)(=O)=O)(=O)=O)(=O)=O)=O)(=O)=O)=O)(=O)=O.O([2H])[2H].C[NH+](C)CCOCC[NH+](C)C.O([2H])[2H] |
| Title of publication | [Oxybis(ethane-1,2-diyl)]bis(dimethylammonium) octamolybdate dihydrate |
| Authors of publication | Ermert, David M.; Gembicky, Milan; Rheingold, Arnold L. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 11 |
| Pages of publication | x191536 |
| a | 10.139 ± 0.003 Å |
| b | 11.35 ± 0.003 Å |
| c | 17.815 ± 0.005 Å |
| α | 90° |
| β | 96.773 ± 0.003° |
| γ | 90° |
| Cell volume | 2035.8 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0695 |
| Weighted residual factors for all reflections included in the refinement | 0.0741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552941.cif 1552941.hkl |
| 300370 | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1552941.cif 1552941.hkl |
| 231083 | 2019-11-20 | cif/ hkl/ Adding structures of 1552941 via cif-deposit CGI script. |
1552941.cif 1552941.hkl |
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