Information card for entry 7151644

Structure parameters

• Formula: C19 H16 F3 N O3 S
• Calculated formula: C19 H16 F3 N O3 S
• SMILES: c1([n+](cccc1)CCC#C)C#Cc1ccc(cc1)C.C(S(=O)(=O)[O-])(F)(F)F
• 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: 7.4866 ± 0.0002 Å
• b: 14.3369 ± 0.0002 Å
• c: 17.3851 ± 0.0003 Å
• α: 90°
• β: 100.017 ± 0.0009°
• γ: 90°
• Cell volume: 1837.58 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No