Information card for entry 2022196

Structure parameters

• Common name: Tris(theobrominium) μ~12~-phosphato-tetracosa-μ~2~-oxido-dodecaoxidododecatungsten ethanol sesquisolvate
• Chemical name: Tris(3,7-dimethylxanthinium) μ~12~-phosphato-tetracosa-μ~2~-oxido-dodecaoxidododecatungsten ethanol sesquisolvate
• Formula: C24 H36 N12 O47.5 P W12
• Calculated formula: C24 H36 N12 O47.5 P W12
• 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: 10.8071 ± 0.0004 Å
• b: 23.4412 ± 0.0013 Å
• c: 23.6644 ± 0.001 Å
• α: 90°
• β: 90.72 ± 0.003°
• γ: 90°
• Cell volume: 5994.5 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes