Information card for entry 7017613

Structure parameters

• Formula: C100 H222 Mo10 N8 O37 Ti2
• Calculated formula: C100 H216 Mo10 N8 O37 Ti2
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.N#CC.O([Ti]1234[O]5678[Mo]9%10(=O)(O1)O[Mo]15(=O)(O2)O[Mo]26(=O)(O3)O[Mo]7(=O)(O4)(O9)O[Mo]8(=O)(O%10)(O1)O2)[Ti]1234[O]5678[Mo]9%10(=O)(O1)O[Mo]15(=O)(O2)O[Mo]26(=O)(O3)O[Mo]7(=O)(O4)(O9)O[Mo]8(=O)(O%10)(O1)O2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Protonolysis of [((i)PrO)TiMo5O18]3-: access to a family of TiMo5 Lindqvist type polyoxometalates.
• Authors of publication: Coyle, Laura; Middleton, Paul S.; Murphy, Christopher J.; Clegg, William; Harrington, Ross W.; Errington, R. John
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 3
• Pages of publication: 971 - 981
• a: 16.1864 ± 0.0017 Å
• b: 16.1864 ± 0.0017 Å
• c: 50.752 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13297 ± 3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No