Information card for entry 4336097

Structure parameters

• Formula: C17 H13 N3 O S2 Si
• Calculated formula: C17 H13 N3 O S2 Si
• SMILES: S1[Si]2(Sc3[n]2cccc3)([n]2c1cccc2)(N=C=O)c1ccccc1
• 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: 8.7177 ± 0.0017 Å
• b: 12.644 ± 0.003 Å
• c: 15.729 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1733.8 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No