Information card for entry 2206699

Structure parameters

• Chemical name: tetraethylammonium hexa-μ~3~-oxo-hexa-μ~2~oxo-tetradecaoxooctamolybdate
• Formula: C32 H80 Mo8 N4 O26
• Calculated formula: C32 H80 Mo8 N4 O26
• SMILES: C([N+](CC)(CC)CC)C.C([N+](CC)(CC)CC)C.O1[Mo]23(=O)(O[Mo]45([O]2[Mo]2([O]6[Mo]71(=O)(=O)O[Mo]16(=O)(=O)O[Mo]68([O]2[Mo](O6)(=O)([O]4[Mo]([O]18)([O]37)=O)(=O)O5)(=O)=O)=O)(=O)=O)=O.C(C)[N+](CC)(CC)CC.C([N+](CC)(CC)CC)C
• Title of publication: [(C~2~H~5~)~4~N]~4~[Mo~8~O~26~]: a redetermination and correction
• Authors of publication: G. Kalpana; K. Vidyasagar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: m1885 - m1886
• a: 11.836 ± 0.006 Å
• b: 20.032 ± 0.007 Å
• c: 12.089 ± 0.012 Å
• α: 90°
• β: 105.04 ± 0.07°
• γ: 90°
• Cell volume: 2768 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0861
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes