Information card for entry 4025910

Structure parameters

• Formula: C30 H30 F12 N6 P2
• Calculated formula: C30 H30 F12 N6 P2
• SMILES: CN(C)c1ccc(cc1)c1cc[n+](cc1)c1cncc(n1)[n+]1ccc(cc1)c1ccc(cc1)N(C)C.F[P](F)(F)([F-])(F)F.F[P](F)([F-])(F)(F)F
• 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: 20.594 ± 0.002 Å
• b: 7.922 ± 0.0008 Å
• c: 21.032 ± 0.0017 Å
• α: 90°
• β: 112.425 ± 0.004°
• γ: 90°
• Cell volume: 3171.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1636
• Residual factor for significantly intense reflections: 0.1008
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No