Information card for entry 4114863

Structure parameters

• Formula: C24 H35 F2 N O2 S Si
• Calculated formula: C24 H35 F2 N O2 S Si
• SMILES: [Si](C1=C2C(=C(C)C2(F)F)CN(S(=O)(=O)c2ccc(cc2)C)C1)(C(C)C)(C(C)C)C(C)C
• Title of publication: Regiospecific Synthesis of Bicyclo- and Heterobicyclo-gem-difluorocyclobutenes Using Functionalized Fluoroallenes and a Novel Mo-Catalyzed Intramolecular [2 + 2] Cycloaddition Reaction
• Authors of publication: Qilong Shen; Gerald B. Hammond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 6534 - 6535
• a: 8.276 ± 0.0001 Å
• b: 17.1805 ± 0.0003 Å
• c: 18.292 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2600.86 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No