Information card for entry 4321132

Structure parameters

• Formula: C40 H92 O20 P4 Ti4
• Calculated formula: C40 H92 O20 P4 Ti4
• SMILES: [Ti]123([O]4[Ti]56([O]=P4(O[Ti]47([O]8[Ti]([O]1P(=[O]2)(O5)C(C)(C)C)([O]=P8(O3)C(C)(C)C)(OP([O]64)(=[O]7)C(C)(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)C(C)(C)C)(OC(C)C)OC(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: 14.1115 ± 0.0017 Å
• b: 19.819 ± 0.002 Å
• c: 21.784 ± 0.003 Å
• α: 92.677 ± 0.016°
• β: 92.369 ± 0.016°
• γ: 92.074 ± 0.015°
• Cell volume: 6076.2 ± 1.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No