Information card for entry 7705295

Structure parameters

• Formula: C42 H58 Mo12 N2 O46 S4 Si
• Calculated formula: C42 H58 Mo12 N2 O46 S4 Si
• SMILES: [Mo]1234(O[Mo]567(O[Mo]89%10(=O)O[Mo]%11%12%13(O[Mo]%14%15%16(=O)[O]%17%18[Mo](O8)(O6)(O%14)(=O)O[Mo]6%17(O[Mo]8([O]15[Si]1%18[O]5%14[Mo]%17(O[Mo]%14(=O)(O3)(O[Mo](=O)([O]9%111)(O%10)(O%13)O4)O[Mo]5(=O)(O%15)(O%12)O%17)(O6)(=O)O8)(=O)(O2)O7)(=O)O%16)=O)=O)=O.[S+](c1ccc(cc1)C=O)(C)C.N(C)(C=O)C.[S+](C)(c1ccc(cc1)C=O)C.[S+](c1ccc(cc1)C=O)(C)C.c1cc(ccc1C=O)[S+](C)C.CN(C)C=O
• Title of publication: Post-functionalization through covalent modification of organic counter ions: a stepwise and controlled approach for novel hybrid polyoxometalate materials.
• Authors of publication: Kar, Aranya; Pradeep, Chullikkattil P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 35
• Pages of publication: 12174 - 12179
• a: 13.3411 ± 0.0013 Å
• b: 14.4694 ± 0.0009 Å
• c: 19.6679 ± 0.0017 Å
• α: 93.167 ± 0.006°
• β: 100.73 ± 0.008°
• γ: 104.086 ± 0.007°
• Cell volume: 3597.9 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.203
• Weighted residual factors for all reflections included in the refinement: 0.2349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No