Information card for entry 1566176

Structure parameters

• Formula: C12 H30 N3 O46 P W12
• Calculated formula: C12 H30 N3 O46 P W12
• SMILES: C(CCC[NH3+])(O)=O.O1[W]23(O[W]456(=O)O[W]78(=O)(O2)O[W]29(O[W]%10(O7)(=O)O[W]7%11%12(=O)O[W](O[W]%13(O[W]%14(O[W](O[W](=O)(O2)(O[W]1(O%14)(O%13)=O)(O3)[O]=P(O8)(O6)O%12)(O9)(=O)O%11)(O7)=O)(O4)=O)(O%10)(=O)O5)=O)=O.C(CCC[NH3+])(O)=O.C(CCC[NH3+])(O)=O
• Title of publication: Modeling metal oxide nanoparticle GABA interactions: Complexation between the Keggin POM and γ-aminobutyric acid in the solid state and in solution influenced by additional ligands
• Authors of publication: Svensson, Fredric G.; Simon, Philipp; Kessler, Vadim G.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2021
• Journal volume: 526
• Pages of publication: 120547
• a: 18.303 ± 0.016 Å
• b: 18.303 ± 0.016 Å
• c: 24.5 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7108 ± 11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No