Information card for entry 4332703

Structure parameters

• Formula: C42 H70 Cl2 F12 Sn2 Ti4
• Calculated formula: C42 H70 Cl2 F12 Sn2 Ti4
• SMILES: [Ti]12345([F][Ti]6789%10%11([F][Ti]%12%13%14%15([F]6)([F]1)([F][Ti]16%16%17([F]7)(F)(F)[cH]7[c]1([c]6([c]%16([c]%177C)C)C)C)(F)[cH]1[c]%13([c]%14([c]%15([c]%121C)C)C)C)(F)[cH]1[c]9([c]%10([c]%11([c]81C)C)C)C)(F)(F)[cH]1[c]2([c]3([c]4([c]51C)C)C)C.[Sn](Cl)(C)(C)C.[Sn](Cl)(C)(C)C
• Title of publication: The Solution Structures and Dynamics and the Solid-State Structures of Substituted Cyclopentadienyltitanium(IV) Trifluorides
• Authors of publication: Perdih, Franc; Pevec, Andrej; Petriček, Saša; Petrič, Andrej; Lah, Nina; Kogej, Ksenija; Demšar, Alojz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 7915 - 7921
• a: 14.0788 ± 0.0001 Å
• b: 32.4703 ± 0.0003 Å
• c: 14.6253 ± 0.0001 Å
• α: 90°
• β: 117.455 ± 0.0004°
• γ: 90°
• Cell volume: 5932.85 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No