Information card for entry 4025911

Structure parameters

• Formula: C40 H46 F12 N6 O2 P2
• Calculated formula: C40 H46 F12 N6 O2 P2
• SMILES: c1c(nc(cn1)[n+]1ccc(cc1)/C=C/c1ccc(N(C)C)cc1)[n+]1ccc(cc1)/C=C/c1ccc(N(C)C)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C
• Title of publication: Syntheses and Properties of Two-Dimensional, Dicationic Nonlinear Optical Chromophores Based on Pyrazinyl Cores
• Authors of publication: Benjamin J. Coe; John Fielden; Simon P. Foxon; Madeleine Helliwell; Inge Asselberghs; Koen Clays; Kurt De Mey; Bruce S. Brunschwig
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8550 - 8563
• a: 20.603 ± 0.007 Å
• b: 23.48 ± 0.01 Å
• c: 8.922 ± 0.003 Å
• α: 90°
• β: 92.337 ± 0.02°
• γ: 90°
• Cell volume: 4313 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1863
• Residual factor for significantly intense reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.2811
• Weighted residual factors for all reflections included in the refinement: 0.3247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No