Information card for entry 1506586

Structure parameters

• Formula: C21 H13 F7 N2 O2 S
• Calculated formula: C21 H13 F7 N2 O2 S
• SMILES: S(=O)(c1ccc(cc1)C)c1cc(N=Nc2c(c(c(c(c2F)F)C(F)(F)F)F)F)ccc1OC
• Title of publication: Enantiopure sulfinyl azobenzenes as chiroptical switches.
• Authors of publication: Carreño, M Carmen; García, Isabel; Ribagorda, María; Merino, Estíbaliz; Pieraccini, Silvia; Spada, Gian Piero
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 14
• Pages of publication: 2869 - 2872
• a: 6.2725 ± 0.0001 Å
• b: 10.1448 ± 0.0003 Å
• c: 31.1819 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1984.21 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No