Information card for entry 7050434

Structure parameters

• Formula: C12 H37 Mo12 N6 O49 P
• Calculated formula: C12 H15 Mo12 N6 O49 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(=O)(O5)O[Mo]5%14(=O)(O2)O[Mo]2%15(=O)(O3)O[Mo](=O)(O8)(O1)O[Mo]13(=O)(O%10)O[Mo]8(=O)(O6)(O%12)O[Mo](=O)(O5)(O2)(O1)[O]%14%15P([O]479)(=[O]%138)[O]%113.[nH+]1ncccc1.[nH+]1ncccc1.[nH+]1ncccc1.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: 12.688 ± 0.0018 Å
• b: 12.853 ± 0.011 Å
• c: 18.6 ± 0.03 Å
• α: 72.04 ± 0.09°
• β: 79.76 ± 0.12°
• γ: 62.95 ± 0.09°
• Cell volume: 2567 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No