Information card for entry 4102735

Structure parameters

• Formula: C46 H48 F6 N6 O6 S2
• Calculated formula: C46 H48 F6 N6 O6 S2
• Title of publication: Diquat Derivatives: Highly Active, Two-Dimensional Nonlinear Optical Chromophores with Potential Redox Switchability
• Authors of publication: Benjamin J. Coe; John Fielden; Simon P. Foxon; James A. Harris; Madeleine Helliwell; Bruce S. Brunschwig; Inge Asselberghs; Koen Clays; Javier Garín; Jesús Orduna
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10498 - 10512
• a: 18.315 ± 0.002 Å
• b: 16.102 ± 0.001 Å
• c: 15.462 ± 0.001 Å
• α: 90°
• β: 103.33 ± 0.01°
• γ: 90°
• Cell volume: 4437 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.1053
• Weighted residual factors for significantly intense reflections: 0.2963
• Weighted residual factors for all reflections included in the refinement: 0.3305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No