Information card for entry 4332702

Structure parameters

• Formula: C40 H60 F12 Ti4
• Calculated formula: C40 H60 F12 Ti4
• SMILES: [F]1[Ti]234567([F][Ti]89%10%11([F][Ti]%12%13%14%151([F]2)([F][Ti]12%16%17([F]7)(F)(F)[c]7([c]1([c]2([c]%16([c]%177C)C)C)C)C)(F)[c]1([c]%12([c]%13([c]%14([c]%151C)C)C)C)C)(F)(F)[c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)(F)[c]1([c]3([c]4([c]5([c]61C)C)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: 23.1225 ± 0.0004 Å
• b: 9.9536 ± 0.0002 Å
• c: 18.6135 ± 0.0003 Å
• α: 90°
• β: 94.912 ± 0.001°
• γ: 90°
• Cell volume: 4268.2 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No