Information card for entry 4102736

Structure parameters

• Formula: C53 H54 N4 O8 S2
• Calculated formula: C53 H54 N4 O8 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: 10.31 ± 0.004 Å
• b: 35.917 ± 0.014 Å
• c: 12.402 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4593 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2342
• Weighted residual factors for all reflections included in the refinement: 0.2494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No