Information card for entry 4123485

Structure parameters

• Formula: C30 H23 Br2 F2 N2 O P
• Calculated formula: C30 H23 Br2 F2 N2 O P
• SMILES: c12c[n+](ccc1c1cc[n+](cc1P2(=O)c1ccccc1)Cc1ccc(cc1)F)Cc1ccc(cc1)F.[Br-].[Br-]
• Title of publication: Synthesis and tunability of highly electron-accepting, N-benzylated "phosphaviologens".
• Authors of publication: Stolar, Monika; Borau-Garcia, Javier; Toonen, Mark; Baumgartner, Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 9
• Pages of publication: 3366 - 3371
• a: 23.5082 ± 0.0005 Å
• b: 7.7039 ± 0.0007 Å
• c: 33.317 ± 0.002 Å
• α: 90°
• β: 97.607 ± 0.002°
• γ: 90°
• Cell volume: 5980.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1041
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No