Information card for entry 4036547

Structure parameters

• Formula: C38 H36 F6 N3 O6.5 S2
• Calculated formula: C38 H36 F6 N3 O6.5 S2
• SMILES: N(c1ccc(/C=C/c2cccc3[n+]2CCc2c(C)c(C)c4CC[n+]5ccc6ccccc6c5c4c32)cc1)(C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O
• Title of publication: Helquat Dyes: Helicene-like Push-Pull Systems with Large Second-Order Nonlinear Optical Responses.
• Authors of publication: Coe, Benjamin J.; Rusanova, Daniela; Joshi, Vishwas D.; Sánchez, Sergio; Vávra, Jan; Khobragade, Dushant; Severa, Lukáš; Císařová, Ivana; Šaman, David; Pohl, Radek; Clays, Koen; Depotter, Griet; Brunschwig, Bruce S.; Teplý, Filip
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 1912 - 1920
• a: 9.7985 ± 0.0003 Å
• b: 10.1396 ± 0.0004 Å
• c: 19.4403 ± 0.0007 Å
• α: 89.593 ± 0.001°
• β: 83.894 ± 0.001°
• γ: 68.851 ± 0.001°
• Cell volume: 1790.12 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No