Information card for entry 4114864

Structure parameters

• Formula: C26 H39 F2 N O2 S Si
• Calculated formula: C26 H39 F2 N O2 S Si
• SMILES: S(=O)(=O)(N1CC(=C2C(F)(F)C(=C2C1)CCC)[Si](C(C)C)(C(C)C)C(C)C)c1ccc(cc1)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: 8.168 ± 0.0001 Å
• b: 28.4033 ± 0.0005 Å
• c: 11.9889 ± 0.0002 Å
• α: 90°
• β: 99.5929 ± 0.0007°
• γ: 90°
• Cell volume: 2742.51 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No