Information card for entry 4102734

Structure parameters

• Formula: C30 H34 F12 N4 P2
• Calculated formula: C30 H34 F12 N4 P2
• SMILES: C1CC[n+]2c(c3cc(cc[n+]13)/C=C/c1cc3c4c(c1)CCCN4CCC3)cc(cc2)C.C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 7.886 ± 0.001 Å
• b: 8.897 ± 0.001 Å
• c: 25.061 ± 0.003 Å
• α: 84.486 ± 0.011°
• β: 86.213 ± 0.011°
• γ: 65.61 ± 0.016°
• Cell volume: 1593.3 ± 0.4 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: 0.151
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.785
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No