Information card for entry 4111548

Structure parameters

• Formula: C35 H30 F12 N4 O P2
• Calculated formula: C35 H30 F12 N4 O P2
• SMILES: c1(cc(ccn1)c1cc[n+](cc1)c1ccccc1)c1cc(ccn1)c1cc[n+](cc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].CC(=O)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Syntheses and Properties of Two-Dimensional Charged Nonlinear Optical Chromophores Incorporating Redox-Switchable cis-Tetraammineruthenium(II) Centers
• Authors of publication: Benjamin J. Coe; James A. Harris; Lathe A. Jones; Bruce S. Brunschwig; Kai Song; Koen Clays; Javier Garín; Jesús Orduna; Simon J. Coles; Michael B. Hursthouse
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4845 - 4859
• a: 24.1853 ± 0.0007 Å
• b: 10.3325 ± 0.0003 Å
• c: 14.445 ± 0.0002 Å
• α: 90°
• β: 110.375 ± 0.002°
• γ: 90°
• Cell volume: 3383.88 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No