Information card for entry 4300149

Structure parameters

• Formula: C36 Mo6 N4 O33 P2
• Calculated formula: C36 Mo6 N4 O33 P2
• SMILES: [Mo]123([O]4[Mo]5(OP(=O)(OP64=[O]4[Mo](=O)(=O)(=O)(O[Mo]7([O]6[Mo](=O)(=O)(=O)(O5)O7)(=O)(=O)=O)O[Mo]4(=O)(=O)(=O)O3)O1)(=O)(=O)O2)(=O)=O.[N+](C)(C)(C)c1ccccc1.[N+](C)(C)(C)c1ccccc1.[N+](C)(C)(C)c1ccccc1.[N+](C)(C)(C)c1ccccc1.O.O.O.O
• Title of publication: Polyoxometalate-Diphosphate Complexes. 6.1Possible Intermediates in the Molybdate-Catalyzed Hydrolysis of Pyrophosphate: Structure of Hexamolybdopyrophosphate [(O3POPO3)Mo6O18(H2O)4]4-
• Authors of publication: Ulrich Kortz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 625 - 626
• a: 12.8718 ± 0.0002 Å
• b: 15.4366 ± 0.0001 Å
• c: 16.1842 ± 0.0002 Å
• α: 72.02°
• β: 74.19°
• γ: 83.831 ± 0.001°
• Cell volume: 2942.04 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0918
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No