Information card for entry 4332760

Structure parameters

• Formula: C128 H290 N8 O80 P2 W22 Zr2
• Calculated formula: C128 H290 N8 O80 P2 W22 Zr2
• SMILES: [O-]P(=O)(=O)=O.[W]123(=O)O[Zr]456(O[W]7(O[W]89(O[W]%10(O5)(O[W]5(O4)(=O)O[W]4(O3)(O[W]3(O2)(O[W](O7)(O9)(O[W]2(O3)(O[W](O5)(O4)(O[W](O8)(O%10)(O2)=O)=O)=O)=O)=O)=O)=O)=O)(O1)=O)[OH][Zr]123(O[W]45(=O)O[W]78(O[W]9(O1)(=O)O[W]1(O2)(O[W]2%10(O[W](O3)(O4)(O[W]3(O%10)(O[W](O5)(O7)(O[W]4(O[W](O9)(O8)(O[W](O1)(O2)(O4)=O)=O)(O3)=O)=O)=O)=O)=O)=O)=O)[OH]6.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C([N+](CCCC)(CCCC)CCCC)CCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[O-]P(=O)(=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: ZrIV-Monosubstituted Keggin-Type Dimeric Polyoxometalates: Synthesis, Characterization, Catalysis of H2O2-Based Oxidations, and Theoretical Study
• Authors of publication: Kholdeeva, Oxana A.; Maksimov, Gennadii M.; Maksimovskaya, Raisa I.; Vanina, Marina P.; Trubitsina, Tatiana A.; Naumov, Dmitry Yu.; Kolesov, Boris A.; Antonova, Nadya S.; Carbó, Jorge J.; Poblet, Josep M.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7224 - 7234
• a: 15.104 ± 0.002 Å
• b: 47.406 ± 0.007 Å
• c: 15.344 ± 0.002 Å
• α: 90°
• β: 109.13 ± 0.002°
• γ: 90°
• Cell volume: 10380 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0944
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No