Information card for entry 7111210

Structure parameters

• Formula: C16 H21 F6 O2 Sb
• Calculated formula: C16 H21 F6 O2 Sb
• SMILES: C1(=O)C(=C2C(C3CCC2CC3)=[OH+])C2CCC1CC2.[F-][Sb](F)(F)(F)(F)F
• Title of publication: The stable radical cation of thiophene annelated with bicyclo[2.2.2]octene and its reaction with triplet oxygen to give a protonated cation of 2-butene-1,4-dione derivative
• Authors of publication: Wakamiya, Atsushi; Nishinaga, Tohru; Komatsu, Koichi
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 1192
• a: 7.2353 ± 0.0005 Å
• b: 14.7165 ± 0.0011 Å
• c: 16.5155 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1758.5 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0216
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No