Information card for entry 4336095

Structure parameters

• Formula: C16 H13 F N2 S2 Si
• Calculated formula: C16 H13 F N2 S2 Si
• SMILES: c12cccc[n]1[Si]1(c3ccccc3)(F)([n]3c(cccc3)S1)S2
• Title of publication: Neutral Six-Coordinate and Cationic Five-Coordinate Silicon(IV) Complexes with Two Bidentate Monoanionic N,S-Pyridine-2-thiolato(-) Ligands
• Authors of publication: Johannes A. Baus; Christian Burschka; Rüdiger Bertermann; Célia Fonseca Guerra; F. Matthias Bickelhaupt; Reinhold Tacke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10664 - 10676
• a: 7.8579 ± 0.0016 Å
• b: 11.655 ± 0.002 Å
• c: 17.506 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1603.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No