Information card for entry 7006185

Structure parameters

• Formula: C51 H115 N3 O19 Ti W5
• Calculated formula: C51 H115 N3 O19 Ti W5
• SMILES: [W]1234(=O)O[Ti]567(OC(C)C)O[W]89%10(=O)O[W]%11%12(=O)(O[W](=O)(O6)(O3)(O9)[O]47%10%12[W](=O)(O5)(O%11)(O8)O2)O1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Non-aqueous synthetic methodology for TiW(5) polyoxometalates: protonolysis of [(MeO)TiW(5)O(18)](3-) with alcohols, water and phenols.
• Authors of publication: Errington, R. John; Petkar, Sagar S.; Middleton, Paul S.; McFarlane, William; Clegg, William; Coxall, Robert A.; Harrington, Ross W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 44
• Pages of publication: 5211 - 5222
• a: 18.276 ± 0.002 Å
• b: 16.24 ± 0.003 Å
• c: 23.808 ± 0.004 Å
• α: 90°
• β: 95.487 ± 0.011°
• γ: 90°
• Cell volume: 7033.9 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No