Information card for entry 7716804

Structure parameters

• Formula: C80 H76 O30 Ti6
• Calculated formula: C80 H76 O30 Ti6
• Title of publication: Investigation of titanium(IV)-oxo complexes stabilized with α-hydroxy carboxylate ligands: structural analysis and DFT studies.
• Authors of publication: Kubiak, Barbara; Muzioł, Tadeusz; Jabłoński, Mirosław; Radtke, Aleksandra; Piszczek, Piotr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 34
• Pages of publication: 14457 - 14468
• a: 12.4059 ± 0.001 Å
• b: 12.5243 ± 0.0011 Å
• c: 17.3816 ± 0.0013 Å
• α: 77.52 ± 0.007°
• β: 69.528 ± 0.008°
• γ: 63.331 ± 0.009°
• Cell volume: 2255.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1461
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2558
• Weighted residual factors for all reflections included in the refinement: 0.2977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No