Information card for entry 7014469

Structure parameters

• Formula: C56 H78 Mo6 N12 O25
• Calculated formula: C56 H78 Mo6 N12 O25
• SMILES: CN(C)C=O.Nc1ccc([C+](c2ccc(cc2)N)c2ccc(cc2)N)cc1.O1[Mo]23456([O]789%10[Mo]%11%12%134(O2)(O[Mo]24%14%10(O6)(O[Mo]6%1019%14(O[Mo]57%12(O[Mo]84%10(O%13)(O6)(O2)=O)(O%11)(O3)=O)=O)=O)=O)=O.CN(C)C=O.CN(C)C=O.[C+](c1ccc(cc1)N)(c1ccc(cc1)N)c1ccc(cc1)N.CN(C)C=O.CN(C)C=O.CN(C)C=O
• Title of publication: Synthesis and redox properties of triarylmethane dye cation salts of anions [M6O19]2- (M = Mo, W).
• Authors of publication: Guo, Si-Xuan; Xie, Jingli; Gilbert-Wilson, Ryan; Birkett, Stephen L.; Bond, Alan M.; Wedd, Anthony G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 2
• Pages of publication: 356 - 366
• a: 16.625 ± 0.002 Å
• b: 16.625 ± 0.002 Å
• c: 21.725 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5200.1 ± 1.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No