Information card for entry 4308303

Structure parameters

• Formula: C36 H92 F2 Mo16 N12 O57
• Calculated formula: C36 H92 F2 Mo16 N12 O57
• SMILES: [Mo]12(F)(=O)(=O)[O]3[Mo]4(O2)(=O)(=O)O[Mo]25([O]64[Mo]43([O]1[Mo]13([O]74[Mo]46([O]5[Mo]5([O]4[Mo]7(O3)(=O)(O5)=O)(O[Mo]34([O]5[Mo]67(O[Mo]89([O]%10[Mo](F)(=O)(=O)([O]%11[Mo]%12%10([O]69[Mo]695([O]5%12[Mo]%11(=O)(=O)(O6)O[Mo]5([O]39)(=O)(O4)=O)=O)(=O)O7)O8)(=O)=O)(=O)=O)(=O)=O)(=O)=O)(O1)=O)(=O)=O)(=O)O2)(=O)=O.O.O.O.O.[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC1)CC2
• Title of publication: [Mo16O53F2]12-: a New Polyoxofluoromolybdate Anion
• Authors of publication: Adam K. Stover; Jesse R. Gutnick; Amy Narducci Sarjeant; Alexander J. Norquist
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4389 - 4391
• a: 9.6315 ± 0.001 Å
• b: 33.417 ± 0.003 Å
• c: 12.5367 ± 0.0011 Å
• α: 90°
• β: 103.167 ± 0.008°
• γ: 90°
• Cell volume: 3928.9 ± 0.7 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0765
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for all reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No