Information card for entry 1513837

Structure parameters

• Common name: Ditheobrominium hexatungstate dihydrate
• Chemical name: Ditheobrominium μ6-oxo-dodeca-μ-oxo-hexaoxohexatungstate(VI) dihydrate
• Formula: C14 H22 N8 O25 W6
• Calculated formula: C14 H18 N8 O25 W6
• SMILES: [W]1234(=O)O[W]567(O[W]89(O[W]%10%11(O5)([O]5168[W](O2)(O7)(=O)(O%11)O[W]5(O9)(O4)(O%10)=O)=O)(=O)O3)=O.O.O=C1NC(=O)N(c2[nH+]cn(c12)C)C.O.O=C1NC(=O)c2n(C)c[nH+]c2N1C
• 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: 16.81 ± 0.003 Å
• b: 13.0514 ± 0.0019 Å
• c: 15.675 ± 0.003 Å
• α: 90°
• β: 109.73 ± 0.013°
• γ: 90°
• Cell volume: 3237.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.75
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No