Information card for entry 4124836

Structure parameters

• Formula: C23 H37 F3 O4 S Si2 Ti
• Calculated formula: C23 H37 F3 O4 S Si2 Ti
• SMILES: C(F)(F)(F)S(=O)(=O)O[Ti]123456789([c]%10([c]4([c]3([c]2([c]1%10C)C)C)[Si](C)(C)[Si](C)(C)[c]15[c]9([c]8([c]7([c]61C)C)C)C)C)O
• 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: 12.3619 ± 0.0008 Å
• b: 14.2625 ± 0.001 Å
• c: 15.1193 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2665.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0285
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No