Information card for entry 4027533

Structure parameters

• Formula: C13 H14 F N O2 S2 Si
• Calculated formula: C13 H14 F N O2 S2 Si
• SMILES: S(=O)(=O)(C(F)C#C[Si](C)(C)C)c1sc2ccccc2n1
• Title of publication: Stereoselective Synthesis of Conjugated Fluoro Enynes
• Authors of publication: Rakesh Kumar; Barbara Zajc
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8417 - 8427
• a: 6.993 ± 0.0014 Å
• b: 8.711 ± 0.0017 Å
• c: 13.512 ± 0.003 Å
• α: 74.66 ± 0.03°
• β: 75.88 ± 0.03°
• γ: 85.75 ± 0.03°
• Cell volume: 769.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0706
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No