Information card for entry 7705294

Structure parameters

• Formula: C42 H58 N2 O46 S4 Si W12
• Calculated formula: C42 H58 N2 O46 S4 Si W12
• SMILES: [W]1234(=O)O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O[W]%13%14(=O)(O[W]%15%16%17(=O)[O]%18%19[W]%20(=O)(O[W]%21(=O)(O5)(O3)[O]46[Si]%19([O]34[W]5(O[W]3(=O)(O[W]4(=O)(O%13)(O5)O%17)(O%20)O%21)(O7)(=O)O9)[O]%10%12%14)(O[W]%18(=O)(O%11)(O1)O%16)O%15)O8)O2.c1(ccc([S+](C)C)cc1)C=O.c1c([S+](C)C)ccc(c1)C=O.c1c([S+](C)C)ccc(c1)C=O.c1c(ccc([S+](C)C)c1)C=O.N(C)(C)C=O.N(C)(C=O)C
• 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: 13.3509 ± 0.0008 Å
• b: 14.4698 ± 0.0007 Å
• c: 19.8148 ± 0.0011 Å
• α: 92.73 ± 0.004°
• β: 101.278 ± 0.005°
• γ: 104.065 ± 0.005°
• Cell volume: 3623.2 ± 0.4 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: 0.0846
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No