Information card for entry 4102733

Structure parameters

• Formula: C29 H35 F12 N3 O P2
• Calculated formula: C29 H35 F12 N3 O P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]12c(cc(/C=C/C=C/c3ccc(N(C)C)cc3)cc2)c2[n+](ccc(c2)C)CCC1.O=C(C)C
• 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: 8.3822 ± 0.0004 Å
• b: 11.8966 ± 0.0006 Å
• c: 16.7255 ± 0.0008 Å
• α: 97.812 ± 0.004°
• β: 99.103 ± 0.004°
• γ: 104.236 ± 0.004°
• Cell volume: 1569.42 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No