Information card for entry 7151645

Structure parameters

• Formula: C18 H18 F3 N O3 S2
• Calculated formula: C18 H18 F3 N O3 S2
• SMILES: c1(sc2ccccc2[n+]1CCC#C)C#CCCCC.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: 12.175 ± 0.0002 Å
• b: 10.9843 ± 0.0002 Å
• c: 14.5988 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1952.35 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No