Information card for entry 4102732

Structure parameters

• Formula: C44 H41 N3 O6 S2
• Calculated formula: C44 H41 N3 O6 S2
• SMILES: C1CC[n+]2c(c3cc(cc[n+]13)/C=C/c1ccc(cc1)N(C)C)cc(cc2)C.c1ccc2c(c1)cc(cc2)S(=O)(=O)[O-].c1cccc2c1ccc(c2)S(=O)(=O)[O-]
• 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: 8.6232 ± 0.0004 Å
• b: 11.1678 ± 0.0007 Å
• c: 19.3842 ± 0.0011 Å
• α: 92.748 ± 0.005°
• β: 93.376 ± 0.004°
• γ: 90.305 ± 0.004°
• Cell volume: 1861.3 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No