Information card for entry 2236434

Structure parameters

• Chemical name: Hexakis{[1-(dimethylamino)propylidene]oxidanium} bis(dodecamolybdophosphate) <i>N</i>,<i>N</i>-dimethylpropionamide pentasolvate
• Formula: C27.5 H63.5 Mo12 N5.5 O45.5 P
• Calculated formula: C27.5 H63.5 Mo12 N5.5 O45.5 P
• SMILES: [Mo]1234([O]56[Mo]78(=O)(O2)O[Mo]25(=O)(O1)O[Mo]159([O]%10%11[Mo]%12(O8)(=O)(O[Mo]8%13([O]%14%15[Mo]%16(O4)(=O)(O[Mo]4%17([O]%18([Mo](O2)(=O)(O5)(O4)O[Mo]2%18(O%17)(O[Mo]%14(O%16)(O%13)(O[Mo]%10(O%12)(O9)(O2)=O)=O)=O)=P6%11%15)(O3)=O)O8)(O7)=O)O1)=O)=O.O=C(N(C)C)CC.O=C(N(C)C)CC.OC(=[N+](C)C)CC.OC(=[N+](C)C)CC
• Title of publication: Hexakis{[1-(dimethylamino)propylidene]oxidanium} bis(dodecamolybdophosphate) <i>N</i>,<i>N</i>-dimethylpropionamide pentasolvate
• Authors of publication: Raissi Shabari, Akbar; Pourayoubi, Mehrdad; Derakhshan Rad, Shadi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m1226 - m1227
• a: 11.3691 ± 0.0005 Å
• b: 23.7595 ± 0.001 Å
• c: 25.5382 ± 0.0011 Å
• α: 110.322 ± 0.001°
• β: 96.172 ± 0.001°
• γ: 97.079 ± 0.001°
• Cell volume: 6335.5 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1375
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes