Information card for entry 7116247

Structure parameters

• Formula: C39 H34 I2 N2 O
• Calculated formula: C39 H34 I2 N2 O
• SMILES: c1c(cc[n+]2CCc3c(c(c4CC[n+]5ccc6ccccc6c5c4c3c12)C)C)/C=C/c1cc2ccc(cc2cc1)OC.[I-].[I-]
• 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: 13.5867 ± 0.0004 Å
• b: 14.1603 ± 0.0004 Å
• c: 19.3953 ± 0.0006 Å
• α: 87.9609 ± 0.001°
• β: 76.1122 ± 0.001°
• γ: 86.1412 ± 0.0011°
• Cell volume: 3613.48 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No