Information card for entry 4328349

Structure parameters

• Formula: C24 H52 K Mo12 N4 Na O68 P8
• Calculated formula: C24 H52 K Mo12 N4 Na O68 P8
• SMILES: P12(=O)O[Mo]345(=O)[O]6P78[O]9[Mo]%10%11(=O)([O]1[Mo]9(OC28CCC[NH+](C)C)(O%11)(=O)=O)[O]4[K]124([O]=%10)([OH2])([OH2])[O]3[Na]389%106([O]6P%11%12[O]%13[Mo]%14%15(=[O]4)(=O)[O]4P(=O)(C%12(O[Mo]4%13(O%15)(=O)=O)CCC[NH+](C)C)O[Mo]6([O]13)(=O)([O]2%14)[O]=P12[O]3[Mo]46(=O)(=O)[O]%12P(=O)(C2(O[Mo]3%12(O4)(=O)=O)CCC[NH+](C)C)O[Mo](O6)([O]=7)([O]81)(=O)=[O]9)[O]=[Mo]12([O]=%11)(OP3([O]4[Mo]6([O]7P(=[O]5)([O]1%10)C3(O[Mo]47(O6)(=O)=O)CCC[NH+](C)C)(O2)(=O)=O)=O)=O.O.O.O.O.O.O
• Title of publication: Tuning the Photochromic Properties of Molybdenum Bisphosphonate Polyoxometalates
• Authors of publication: Hani El Moll; Anne Dolbecq; Israël Martyr Mbomekalle; Jérôme Marrot; Philippe Deniard; Rémi Dessapt; Pierre Mialane
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2291 - 2302
• a: 21.739 ± 0.005 Å
• b: 21.739 ± 0.005 Å
• c: 26.188 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12376 ± 5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No