Information card for entry 1513838

Structure parameters

• Common name: Hydronium tritheobrominium decatungstate trihydrate
• Chemical name: Hydronium tritheobrominium di-mu5-oxo-icosa-mu-oxo-decaoxodecatungstate hemipentadecahydrate
• Formula: C21 H45 N12 O46.5 W10
• Calculated formula: C21 H27 N12 O46.5 W10
• Title of publication: Polyoxotungstates in Molecular Boxes of Purine Bases
• Authors of publication: Kulikov, Vladislav; Meyer, Gerd
• Journal of publication: Crystals
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 64
• a: 13.4905 ± 0.0012 Å
• b: 15.1707 ± 0.0014 Å
• c: 17.0692 ± 0.0017 Å
• α: 79.594 ± 0.008°
• β: 89.386 ± 0.008°
• γ: 70.001 ± 0.007°
• Cell volume: 3223.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No