Information card for entry 4124835

Structure parameters

• Formula: C23 H43 F3 O7 S Si2 Ti
• Calculated formula: C23 H43 F3 O7 S Si2 Ti
• SMILES: [c]12([c]3([c]4([c]5([c]61[Si](C)(C)[Si]([c]17[c]8([c]9([c]%10([c]1(C)[Ti]23456789%10(O)[OH2])C)C)C)(C)C)C)C)C)C.C(F)(F)(F)S(=O)(=O)[O-].O.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: 10.1464 ± 0.0004 Å
• b: 10.2342 ± 0.0004 Å
• c: 14.6704 ± 0.0006 Å
• α: 100.85 ± 0.001°
• β: 93.18 ± 0.001°
• γ: 94.686 ± 0.001°
• Cell volume: 1487.23 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No