Information card for entry 4114860

Structure parameters

• Formula: C23 H33 F2 N O2 S Si
• Calculated formula: C23 H33 F2 N O2 S Si
• SMILES: [Si](C(=C=C(F)F)CN(S(=O)(=O)c1ccc(cc1)C)CC#C)(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: 9.8881 ± 0.0002 Å
• b: 10.8511 ± 0.0002 Å
• c: 12.9294 ± 0.0003 Å
• α: 108.128 ± 0.0007°
• β: 90.8731 ± 0.0007°
• γ: 103.525 ± 0.0011°
• Cell volume: 1276.03 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No