Information card for entry 1547525

Structure parameters

• Formula: C39 H34 F6 N2 O7 S2
• Calculated formula: C39 H34 F6 N2 O7 S2
• SMILES: c1cccc2cc[n+]3CCc4c(c(c5CC[n+]6c(cccc6c5c4c3c12)/C=C/C=C/c1ccc(cc1)OC)C)C.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Tunable Chiral Second-Order Nonlinear Optical Chromophores Based on Helquat Dications.
• Authors of publication: Buckley, Laura E. R.; Coe, Benjamin J.; Rusanova, Daniela; Joshi, Vishwas D.; Sánchez, Sergio; Jirásek, Michael; 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 physical chemistry. A
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 31
• Pages of publication: 5842 - 5855
• a: 8.1458 ± 0.0013 Å
• b: 14.503 ± 0.003 Å
• c: 15.696 ± 0.003 Å
• α: 89.66 ± 0.005°
• β: 89.057 ± 0.006°
• γ: 76.492 ± 0.006°
• Cell volume: 1802.8 ± 0.6 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: 0.1099
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No