Information card for entry 7116246

Structure parameters

• Formula: C44 H44 F6 N4 O6 S2
• Calculated formula: C44 H44 F6 N4 O6 S2
• SMILES: c1ccc([n+]2CCCc3ccc4CCC[n+]5c(cccc5c4c3c12)/C=C/c1ccc(cc1)N(C)C)/C=C/c1ccc(cc1)N(C)C.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-]
• 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: 10.9183 ± 0.0003 Å
• b: 13.1838 ± 0.0003 Å
• c: 15.8627 ± 0.0003 Å
• α: 69.603 ± 0.001°
• β: 77.874 ± 0.001°
• γ: 78.155 ± 0.001°
• Cell volume: 2070.59 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No