Information card for entry 4124834

Structure parameters

• Formula: C27 H48 F3 O6 S Si2 Ti
• Calculated formula: C27 H48 F3 O6 S Si2 Ti
• SMILES: [c]123[c]4([c]5([c]6([c]1(C)[Ti]17893456([c]3([c]1([c]7([c]8([c]93C)C)C)C)[Si](C)(C)[Si]2(C)C)([OH2])[OH2])C)C)C.C(F)(F)(F)S(=O)(=O)[O-].C1CCCO1
• 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: 8.6717 ± 0.0002 Å
• b: 21.2892 ± 0.0006 Å
• c: 17.7844 ± 0.0005 Å
• α: 90°
• β: 90.304 ± 0.001°
• γ: 90°
• Cell volume: 3283.2 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No