Information card for entry 4025235

Structure parameters

• Formula: C22 H34 F12 N4 O4 P2
• Calculated formula: C22 H34 F12 N4 O4 P2
• SMILES: [N+]1(CCOCC1)=c1cc(N2CCOCC2)c(=[N+]2CCOCC2)cc1N1CCOCC1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: On the Causes of Potential Inversion in 1,2,4,5-Tetrakis(amino)benzenes
• Authors of publication: Christopher J. Adams; Rosenildo C. da Costa; Ruth Edge; Dennis H. Evans; Matthew F. Hood
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1168 - 1178
• a: 10.3234 ± 0.0012 Å
• b: 16.922 ± 0.002 Å
• c: 16.18 ± 0.0018 Å
• α: 90°
• β: 94.011 ± 0.007°
• γ: 90°
• Cell volume: 2819.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1027
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No