Information card for entry 4327303

Structure parameters

• Formula: C4 H104 Mo8 N10 Na2 O74 P8 S2
• Calculated formula: C4 H8 Mo8 Na2 O70 P8 S2
• SMILES: [Mo]1234(OP5(=O)O[Mo]678(O[Mo]9%10(OP%11(=O)O[Mo]%12%13(OP(=O)(O9)C%11)(O[Mo]9%11(OP%14(=O)O[Mo]%15%16%17(O[Mo]%18%19(OP%20(=O)O[Mo]([O]%18=S%18[O]%16[Na]%16([O]%17P(=O)(C%14)[O]9%16)([OH2])([O]%11S(=[O]%10%13)[O]8[Na]8([O]1P(=O)([O]68)C5)([O]3%18)([OH2])[OH2])[OH2])(OP(=O)(O%20)C%19)(O2)(O4)=O)(O%15)=O)=O)(O%12)=O)=O)(O7)=O)=O)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Synthesis and Characterization of Octa- and Hexanuclear Polyoxomolybdate Wheels: Role of the Inorganic Template and of the Counterion
• Authors of publication: Anne Dolbecq; Laurent Lisnard; Pierre Mialane; Jérôme Marrot; Marc Bénard; Marie-Madeleine Rohmer; Francis Sécheresse
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Pages of publication: 5898 - 5910
• a: 9.6783 ± 0.0002 Å
• b: 14.2098 ± 0.0002 Å
• c: 14.3744 ± 0.0002 Å
• α: 95.289 ± 0.001°
• β: 95.533 ± 0.001°
• γ: 96.213 ± 0.001°
• Cell volume: 1945.55 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.2153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No