Information card for entry 7239942

Structure parameters

• Formula: C46 H111 O32 P7 Ti5
• Calculated formula: C46 H110 O32 P7 Ti5
• SMILES: [Ti]123([O]=P4(O[Ti]5(OP(=O)(O[Ti]678(O[Ti]9(OP(=O)(O7)C(C)(C)C)(OP(=O)(O2)C(C)(C)C)([O]=P(O6)(O[Ti](OCC)([O]=P(O1)(O9)C(C)(C)C)(OP(=[O]8)(O5)C(C)(C)C)O4)C(C)(C)C)OCC)OCC)C(C)(C)C)(O3)OCC)C(C)(C)C)(OCC)OCC.OCC.OCC.OCC
• Title of publication: Titanium phosphonate oxo-alkoxide “clusters”: solution stability and facile hydrolytic transformation into nano titania
• Authors of publication: Svensson, Fredric G.; Daniel, Geoffrey; Tai, Cheuk-Wai; Seisenbaeva, Gulaim A.; Kessler, Vadim G.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 6873 - 6883
• a: 27.451 ± 0.013 Å
• b: 13.802 ± 0.006 Å
• c: 44.77 ± 0.02 Å
• α: 90°
• β: 103.479 ± 0.007°
• γ: 90°
• Cell volume: 16495 ± 13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No