Information card for entry 7050435

Structure parameters

• Formula: C12 H39 Mo12 N6 O50 P
• Calculated formula: C12 H14 Mo12 N6 O50 P
• SMILES: [Mo]1234(=O)O[Mo]567(=O)O[Mo]89(=O)(O1)O[Mo]1%10%11(=O)O[Mo]%12%13(=O)(O6)O[Mo]6%14(=O)(O5)O[Mo]5%15(=O)(O2)O[Mo]2%16(=O)(O3)O[Mo]3(=O)(O8)(O1)O[Mo]18(=O)(O%10)O[Mo]%10(=O)(O6)(O%12)O[Mo](=O)(O5)(O2)(O1)[O]%15%16P([O]479)([O]%13%14%10)=[O]%1138.[nH+]1cnccc1.[nH+]1cnccc1.n1cnccc1.O.O.O.O.O.O.O.O.O.O
• Title of publication: Organic‒inorganic hybrids based on four-electron reduced Keggin β-isomer phosphododecamolybdates and diazines
• Authors of publication: Vitoria, Pablo; Ugalde, María; Gutiérrez-Zorrilla, Juan M.; Román, Pascual; Luque, Antonio; San Felices, Leire; García-Tojal, Javier
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 399
• a: 17.149 ± 0.003 Å
• b: 12.0363 ± 0.0017 Å
• c: 27.041 ± 0.005 Å
• α: 90°
• β: 107.92 ± 0.02°
• γ: 90°
• Cell volume: 5310.8 ± 1.7 ų
• Cell temperature: 293 ± 2 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 significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.2872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No