Information card for entry 4078666

Structure parameters

• Formula: C15 H22 Br F N2 O3 S Si
• Calculated formula: C15 H22 Br F N2 O3 S Si
• SMILES: Brc1ccc(S(=O)(=O)N2[C@H](C3=[O][Si](F)(C)(C)CN3C)CCC2)cc1
• Title of publication: Synthesis, Structures, and Stereodynamic Behavior of Novel Pentacoordinate Fluorosilanes: Fluorosilyl Derivatives of Proline
• Authors of publication: Nikolin, Alexei A.; Kramarova, Evgeniya P.; Shipov, Aleksander G.; Baukov, Yuri I.; Negrebetsky, Vadim V.; Korlyukov, Alexander A.; Arkhipov, Dmitry E.; Bowden, Allen; Bylikin, Sergey Yu.; Bassindale, Alan R.; Taylor, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 4988
• a: 6.299 ± 0.002 Å
• b: 16.398 ± 0.006 Å
• c: 18.228 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1882.8 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.1757
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No