Information card for entry 7112895

Structure parameters

• Formula: C32 H72 Mo12 N5 Na7 O98 P8
• Calculated formula: C32 H72 Mo12 N5 Na7 O98 P8
• SMILES: [Mo]123(O[Mo]45([O]1P16=[O][Mo](O5)(=O)(=O)(OP([O]24)(=O)C6(O3)CCC[NH3+])[O]=P23[O]4[Mo]56(O[Mo]74([O]5P(O[Mo](O7)(=O)(=O)(O2)[O]=P24[O]5[Mo]78(O[Mo]95([O]7P(O[Mo]([O]=P57[O]%10[Mo]%11%12(O[Mo]%13%10([O]%11P(O[Mo](O1)(O%13)(=O)(=O)O5)(=O)C7(O%12)CCC[NH3+])(=O)=O)(=O)=O)(O9)(=O)(=O)O2)(=O)C4(O8)CCC[NH3+])(=O)=O)(=O)=O)(=O)C3(O6)CCC[NH3+])(=O)=O)(=O)=O)(=O)=O)(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Functionalized polyoxometalates with intrinsic photochromic properties and their association with spiropyran cations.
• Authors of publication: Compain, Jean-Daniel; Deniard, Philippe; Dessapt, Rémi; Dolbecq, Anne; Oms, Olivier; Sécheresse, Francis; Marrot, Jérôme; Mialane, Pierre
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 41
• Pages of publication: 7733 - 7735
• a: 19.6365 ± 0.0015 Å
• b: 19.6365 ± 0.0015 Å
• c: 15.5296 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5988.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No