Information card for entry 7006186

Structure parameters

• Formula: C106 H237 N7 O38 Ti2 W10
• Calculated formula: C106 H237 N7 O38 Ti2 W10
• SMILES: [Ti]1234(OC(C)(C)C)O[W]567(=O)O[W]89(=O)(O1)O[W]1%10(=O)(O2)O[W]2(=O)(O3)(O5)O[W](=O)(O8)(O1)(O6)[O]479%102.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC
• 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: 24.94 ± 0.002 Å
• b: 33.629 ± 0.003 Å
• c: 16.9514 ± 0.0015 Å
• α: 90°
• β: 90.555 ± 0.002°
• γ: 90°
• Cell volume: 14217 ± 2 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: 0.1316
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No