Information card for entry 4036548

Structure parameters

• Formula: C30 H29 F12 N3 P2
• Calculated formula: C30 H29 F12 N3 P2
• SMILES: c1ccc[n+]2CCc3ccc4CC[n+]5ccc(cc5c4c3c12)/C=C/c1ccc(cc1)N(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 8.385 ± 0.0012 Å
• b: 23.46 ± 0.003 Å
• c: 15.353 ± 0.002 Å
• α: 90°
• β: 96.621 ± 0.007°
• γ: 90°
• Cell volume: 3000 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No