Information card for entry 4321131

Structure parameters

• Formula: C29 H71 O19 P3 S Ti4
• Calculated formula: C29 H71 O19 P3 S Ti4
• SMILES: [Ti]1234([O]5[Ti]67([O](C(C)C)[Ti]58([O]1C(C)C)([O]=P(O[Ti]([O]=S(C)C)([O]=P(O3)(C)O8)(OP(=[O]2)(C)O6)(OC(C)C)OC(C)C)(C)O7)OC(C)C)([O]4C(C)C)OC(C)C)OC(C)C
• Title of publication: Syntheses, Characterizations, and Single-Crystal X-ray Structures of Soluble Titanium Alkoxide Phosphonates
• Authors of publication: Michael Mehring; Gilles Guerrero; Françoise Dahan; P. Hubert Mutin; André Vioux
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3325 - 3332
• a: 19.743 ± 0.003 Å
• b: 12.6777 ± 0.0011 Å
• c: 19.896 ± 0.003 Å
• α: 90°
• β: 91.019 ± 0.015°
• γ: 90°
• Cell volume: 4979.1 ± 1.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No