Information card for entry 7116245

Structure parameters

• Formula: C44 H44 F6 N4 O6 S2
• Calculated formula: C44 H44 F6 N4 O6 S2
• Title of publication: Functional helquats: helical cationic dyes with marked, switchable chiroptical properties in the visible region.
• Authors of publication: Reyes-Gutiérrez, Paul E; Jirásek, Michael; Severa, Lukáš; Novotná, Pavlína; Koval, Dušan; Sázelová, Petra; Vávra, Jan; Meyer, Andreas; Císařová, Ivana; Šaman, David; Pohl, Radek; Štěpánek, Petr; Slavíček, Petr; Coe, Benjamin J.; Hájek, Miroslav; Kašička, Václav; Urbanová, Marie; Teplý, Filip
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1583 - 1586
• a: 25.3083 ± 0.0018 Å
• b: 17.1165 ± 0.0012 Å
• c: 42.198 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18280 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1946
• Residual factor for significantly intense reflections: 0.1056
• Weighted residual factors for significantly intense reflections: 0.2538
• Weighted residual factors for all reflections included in the refinement: 0.2946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No