Information card for entry 4119187

Structure parameters

• Formula: C26 H28 Cl2 F6 N7 O4 P
• Calculated formula: C26 H28 Cl2 F6 N7 O4 P
• SMILES: c1(nc2nc(n1)Oc1cc(ccc1)Oc1nc(Cl)nc(n1)Oc1cc(ccc1)O2)Cl.CC[N+](CC)(CC)CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Anion-π Interactions: Generality, Binding Strength, and Structure
• Authors of publication: De-Xian Wang; Mei-Xiang Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 892 - 897
• a: 15.947 ± 0.002 Å
• b: 16.119 ± 0.002 Å
• c: 12.028 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3091.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 67
• Hermann-Mauguin space group symbol: C m m a
• Hall space group symbol: -C 2a 2
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No