Information card for entry 2022195

Structure parameters

• Common name: Tetrakis(caffeinium) μ~12~-silicato-tetracosa-μ~2~-oxido-dodecaoxidododecatungsten trihydrate
• Chemical name: Tetrakis(1,3,7-trimethylxanthinium) μ~12~-silicato-tetracosa-μ~2~-oxido-dodecaoxidododecatungsten trihydrate
• Formula: C32 H50 N16 O51 Si W12
• Calculated formula: C32 H50 N16 O51 Si W12
• SMILES: [Si]123[O]45[W]678(=O)O[W]9%104(=O)O[W]4%11%12([O]%131[W]1%14(O4)(=O)O[W]4%15%16([O]%172[W](O7)(O4)(=O)(O[W]24([O]73[W](O9)(O%11)(O2)(=O)O[W]7(O1)(O%15)(O4)=O)(O6)=O)O[W]1%17(O%16)(O[W]5(O8)(O%10)(=O)O[W]%13(O%12)(O%14)(=O)O1)=O)=O)=O.O=C1N(C(=O)N(c2[nH+]cn(c12)C)C)C.O=C1N(C(=O)N(c2[nH+]cn(c12)C)C)C.O=C1N(C(=O)N(c2[nH+]cn(c12)C)C)C.O=C1N(C(=O)N(c2[nH+]cn(c12)C)C)C.O.O.O
• Title of publication: Supramolecular networks supported by the anion···π linkage of Keggin-type heteropolyoxotungstates
• Authors of publication: Panteleieva, Olha S.; Ponomarova, Vira V.; Shtemenko, Alexander V.; Domasevitch, Kostiantyn V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• a: 15.8623 ± 0.0004 Å
• b: 20.7547 ± 0.0006 Å
• c: 21.8096 ± 0.0006 Å
• α: 90°
• β: 107.576 ± 0.002°
• γ: 90°
• Cell volume: 6844.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes