Information card for entry 7006190

Structure parameters

• Formula: C58 H121 N3 O19 Ti W5
• Calculated formula: C58 H121 N3 O19 Ti W5
• SMILES: [Ti]1234(Oc5ccc(cc5)C(C)(C)C)O[W]567(=O)O[W]89(O1)(=O)O[W]1%10(O2)(=O)O[W]2(O3)(=O)(O5)O[W](O6)(O8)(O1)(=O)[O]479%102.[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: 16.5213 ± 0.0008 Å
• b: 24.6857 ± 0.0012 Å
• c: 18.3754 ± 0.0008 Å
• α: 90°
• β: 90.094 ± 0.002°
• γ: 90°
• Cell volume: 7494.2 ± 0.6 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No