Information card for entry 1547526

Structure parameters

• Formula: C35 H31 F12 N3 O P2
• Calculated formula: C35 H31 F12 N3 O P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(c1ccc2cc(/C=C/c3cc4[n+](CCc5ccc6CC[n+]7ccccc7c6c45)cc3)ccc2c1)C.N#CC
• 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: 13.703 ± 0.001 Å
• b: 22.2261 ± 0.0015 Å
• c: 23.066 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7025.1 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No