Information card for entry 7035149

Structure parameters

• Formula: C93 H181 N9 O51 Si Ti2 W10
• Calculated formula: C93 H181 N9 O51 Si Ti2 W10
• SMILES: c12c(ccc3ccccc13)O[Ti]1345678O[Ti]9%10%11%128(O1)(Oc1c2c2c(cc1)cccc2)O[W]128%11(=O)O[W]%11%13%12(O9)(=O)[O]%102[Si]29[O]%105[W]5%126(O3)(=O)O[W]37%10(O4)(=O)O[W]46(O1)(=O)O[W]17(O3)([O]96[W](O4)(O8)(O7)(O[W]34(O%13)(O[W]6(O5)(O%11)(=O)O[W](O%12)([O]236)(O1)(O4)=O)=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.CN(=O)=O.CN(=O)=O.CN(=O)=O.CN(=O)=O.CN(=O)=O.CCOCC
• Title of publication: Synthesis and structural characterization of BINOL-modified chiral polyoxometalates.
• Authors of publication: Ishimoto, Ryo; Kamata, Keigo; Suzuki, Kosuke; Yamaguchi, Kazuya; Mizuno, Noritaka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 24
• Pages of publication: 10947 - 10951
• a: 17.861 ± 0.0002 Å
• b: 19.7487 ± 0.0002 Å
• c: 36.5801 ± 0.0004 Å
• α: 90°
• β: 90.0149 ± 0.0004°
• γ: 90°
• Cell volume: 12903 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No