Information card for entry 7004079

Structure parameters

• Formula: H114 O173 P4 Ti2 W34
• Calculated formula: O173 P4 Ti2 W34
• SMILES: O=[W]1234O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(=O)O[W]%12%13(O6)(=O)O[W]6%14(O5)(=O)O[W]5%15(O2)(=O)O[W]2%16(O3)(=O)O[W](O8)(=O)(O1)([O]2=P([O]479)([O]65)[O]%10%12)O[W]123(=O)O[W]45(O%11)(=O)O[W]67(O%13)(=O)O[W]89(O%14)(=O)O[W]%10%11(O%15)(=O)O[W]%12(O%16)(=O)(O1)[O]2=P([O]8%10)([O]46)[O]12[Ti]4(O9)(O7)(O[W]1(O%11)(O%12)(=O)O[W]2(O5)(O3)(=O)O4)O[Ti]12345O[W]678(O[W]9%10%11(O[W]%12%13%14(=O)O[W]%15%16%17(=O)O[W]%18%19(=O)(O%12)O[W]%12%20%21(=O)O[W]%22(O%13)(=O)(O%10)[O]%20=P%10([O]%14%17%19)[O]%11[W]%11(O%15)(=O)(O9)O[W]9%13(O%16)(=O)O[W](O%18)(=O)(O%12)([O]%109)O[W]9%10%12(=O)O[W]%14%15(O%21)(=O)O[W](O%22)(=O)(O7)([O]%14=P7%14[O]8[W]8(O%11)(=O)(O6)O[W](O%13)(=O)(O9)([O]%107)O[W]65(O8)([O]2%14[W](O%15)(O%12)(=O)(O4)O6)(=O)O3)O1)=O)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Syntheses, molecular structures and pH-dependent monomer‒dimer equilibria of Dawson α2-monotitanium(iv)-substituted polyoxometalates
• Authors of publication: Yoshida, Shoko; Murakami, Hideyuki; Sakai, Yoshitaka; Nomiya, Kenji
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 34
• Pages of publication: 4630
• a: 17.755 ± 0.004 Å
• b: 20.345 ± 0.004 Å
• c: 23.784 ± 0.005 Å
• α: 110.7 ± 0.03°
• β: 93.18 ± 0.03°
• γ: 109.58 ± 0.03°
• Cell volume: 7423 ± 4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No