Information card for entry 7116239

Structure parameters

• Formula: C37.5 H33.5 F6 N2.5 O8 S2
• Calculated formula: C37.5 H33.5 F6 N2.5 O8 S2
• SMILES: O(c1ccc(/C=C/c2cc3[n+](cc2)CCc2c(c(c4CC[n+]5ccc6ccccc6c5c4c32)C)C)cc1)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].N(=O)(=O)C
• 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: 12.8456 ± 0.0003 Å
• b: 13.7518 ± 0.0003 Å
• c: 21.796 ± 0.0004 Å
• α: 75.143 ± 0.001°
• β: 84.454 ± 0.001°
• γ: 87.583 ± 0.001°
• Cell volume: 3703.52 ± 0.14 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: 0.0732
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No