Information card for entry 7006188

Structure parameters

• Formula: C54 H113 N3 O19 Ti W5
• Calculated formula: C54 H113 N3 O19 Ti W5
• SMILES: [W]1234(O[W]567(O[Ti]89%10(Oc%11ccccc%11)O[W]%11(O5)(=O)(O[W]5(O8)(=O)(O[W](O9)(=O)(O6)(O3)[O]47%10%115)O2)O1)=O)=O.[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: 16.5172 ± 0.0011 Å
• b: 17.7092 ± 0.0012 Å
• c: 23.8534 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6977.3 ± 0.8 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.0813
• Goodness-of-fit parameter for all reflections: 1.137
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No