Information card for entry 2207542

Structure parameters

• Chemical name: Bis(3,5-dimethylpyrazolium) bis(hydroxonium) β-octamolybdate(VI) diethanol solvate
• Formula: C14 H36 Mo8 N4 O30
• Calculated formula: C14 H36 Mo8 N4 O30
• SMILES: Cc1cc(C)[nH+][nH]1.O=[Mo]123(=O)O[Mo]45(=O)(=O)[O]62([Mo]2789=O)[Mo]%10(=O)(O1)([O]2[Mo]12(O[Mo]%11(=O)(=O)(O7)O[Mo]7(=O)([O]81%11[Mo]6(O3)(=O)([O]47)[O]2%10)([O]59)=O)(=O)=O)=O.OCC.[OH3+].Cc1cc(C)[nH+][nH]1.CCO.[OH3+]
• Title of publication: Bis(3,5-dimethylpyrazolium) bis(hydroxonium) β-octamolybdate(VI) ethanol disolvate
• Authors of publication: Deng, Zhao-Peng; Gao, Shan; Huo, Li-Hua; Zhao, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m2553 - m2555
• a: 8.991 ± 0.0018 Å
• b: 10.475 ± 0.002 Å
• c: 11.441 ± 0.002 Å
• α: 93.72 ± 0.03°
• β: 97.55 ± 0.03°
• γ: 111.96 ± 0.03°
• Cell volume: 983 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0277
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes