Information card for entry 7027423

Structure parameters

• Formula: C44 H77 O19 P3 S Ti4
• Calculated formula: C44 H77 O19 P3 S Ti4
• SMILES: [Ti]1234([O](C(C)C)[Ti]567([O](C(C)C)[Ti]8([O]47)([O]1C(C)C)([O]=P(O[Ti]([O]=S(C)C)([O]=P(O3)(c1ccccc1)O8)([O]=P(O2)(c1ccccc1)O5)(OC(C)C)OC(C)C)(c1ccccc1)O6)OC(C)C)OC(C)C)OC(C)C
• Title of publication: Syntheses and single-crystal structures of novel soluble phosphonato- and phosphinato-bridged titanium oxo alkoxides
• Authors of publication: Guerrero, Gilles; Mehring, Michael; Mutin, P. Hubert; Dahan, Françoise; Vioux, André
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 10
• Pages of publication: 1537
• a: 11.6668 ± 0.0013 Å
• b: 13.9198 ± 0.0012 Å
• c: 35.885 ± 0.003 Å
• α: 90°
• β: 90.533 ± 0.015°
• γ: 90°
• Cell volume: 5827.5 ± 1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No