Information card for entry 7151646

Structure parameters

• Formula: C21 H18 F3 N O3 S
• Calculated formula: C21 H18 F3 N O3 S
• SMILES: c1ccc[n+]2CCc3cccc(c3c12)c1ccc(cc1)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Nitrogen heteroaromatic cations by [2+2+2] cycloaddition.
• Authors of publication: Čížková, Martina; Kolivoška, Viliam; Císařová, Ivana; Šaman, David; Pospíšil, Lubomír; Teplý, Filip
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 450 - 462
• a: 23.1671 ± 0.0005 Å
• b: 10.5994 ± 0.0002 Å
• c: 15.6896 ± 0.0003 Å
• α: 90°
• β: 92.516 ± 0.0013°
• γ: 90°
• Cell volume: 3848.98 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No