Information card for entry 2241452

Structure parameters

• Chemical name: Bis[4,4'-methylenebis(3,5-dimethyl-1<i>H</i>-pyrazol-2-ium)] β-octamolybdate
• Formula: C22 H36 Mo8 N8 O26
• Calculated formula: C22 H36 Mo8 N8 O26
• SMILES: Cc1c(c(C)[nH+][nH]1)Cc1c(C)[nH][nH+]c1C.[O]12[Mo]34(O[Mo]5(O[Mo]61([O]13[Mo]378([O]9[Mo]%10([O]4[Mo]1(O5)(=O)([O]3%10)=O)(=O)(=O)O[Mo](=O)(O[Mo]29(=O)(=O)[O]68)(=O)O7)=O)(=O)=O)(=O)=O)=O.Cc1c(c(C)[nH+][nH]1)Cc1c(C)[nH][nH+]c1C
• Title of publication: Crystal structure of an organic‒inorganic supramolecular salt based on a 4,4'-methylenebis(3,5-dimethyl-1<i>H</i>-pyrazol-2-ium) cation and a β-octamolybdate anion
• Authors of publication: Amarante, Tatiana R.; Gonçalves, Isabel S.; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 124 - 127
• a: 8.6394 ± 0.001 Å
• b: 12.0694 ± 0.0013 Å
• c: 12.2249 ± 0.0014 Å
• α: 113.343 ± 0.003°
• β: 110.629 ± 0.004°
• γ: 96.54 ± 0.004°
• Cell volume: 1046.6 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes