Information card for entry 1552941

Structure parameters

• 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
• 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 ų
• 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