Information card for entry 4124837

Structure parameters

• Formula: C23 H36 F3 O3 S Si2 Ti
• Calculated formula: C23 H36 F3 O3 S Si2 Ti
• SMILES: C(F)(F)(F)S(=O)(=O)O[Ti]123456789[c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)[Si](C)(C)[Si]([c]15[c]6([c]7([c]8([c]91C)C)C)C)(C)C
• Title of publication: A Model of a Closed Cycle of Water Splitting Using ansa-Titanocene(III/IV) Triflate Complexes.
• Authors of publication: Godemann, Christian; Hollmann, Dirk; Kessler, Monty; Jiao, Haijun; Spannenberg, Anke; Brückner, Angelika; Beweries, Torsten
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 51
• Pages of publication: 16187 - 16195
• a: 12.7082 ± 0.0002 Å
• b: 13.9806 ± 0.0002 Å
• c: 14.9119 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2649.37 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No