Information card for entry 4328348

Structure parameters

• Formula: C20 H44 Mo12 N4 Na2 O65 P8 Rb5
• Calculated formula: C20 H44 Mo12 N4 Na2 O65 P8 Rb5
• SMILES: [Mo]1234([O]5P6([O]7[Mo]8(O2)(O[Mo]27(OC6(P(=O)(O3)[O]82)CCC[NH2+]C)(=O)=O)(=O)=O)=[O][Mo]236([O]7P8([O]9[Mo]%10([O]%11[Mo]9(OC8(P%11(=O)O2)CCC[NH2+]C)(=O)(=O)O%10)(O6)(=O)=O)=[O][Mo]268([O]9P%10([O]%11[Mo]%12([O]%13[Mo]%11(OC%10(P%13(=O)O8)CCC[NH2+]C)(O%12)(=O)=O)(O6)(=O)=O)=[O][Mo]68%10([O](P%11([O]%12[Mo]%13([O]%14[Mo]%12(OC%11(P%14(=O)O6)CCC[NH2+]C)(O%13)(=O)=O)(O8)(=O)=O)=[O]1)[Na]579([O]=%10)([O]=3)([O]=4)[O]=2)=O)=O)=O)=O.[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Na+].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: 16.0671 ± 0.0016 Å
• b: 16.3128 ± 0.0016 Å
• c: 20.8626 ± 0.0019 Å
• α: 72.919 ± 0.002°
• β: 72.729 ± 0.002°
• γ: 80.883 ± 0.002°
• Cell volume: 4976 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1391
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.67
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No