Information card for entry 4130525

Structure parameters

• Formula: C72 H78 F30 N12 P5
• Calculated formula: C72 H78 F30 N12 P5
• Title of publication: Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes.
• Authors of publication: Cheng, Chuyang; Cheng, Tao; Xiao, Hai; Krzyaniak, Matthew D.; Wang, Yuping; McGonigal, Paul R.; Frasconi, Marco; Barnes, Jonathan C.; Fahrenbach, Albert C.; Wasielewski, Michael R.; Goddard, 3rd, William A; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 26
• Pages of publication: 8288 - 8300
• a: 13.9238 ± 0.0014 Å
• b: 18.0258 ± 0.0017 Å
• c: 19.2008 ± 0.0018 Å
• α: 87.542 ± 0.005°
• β: 74.7 ± 0.006°
• γ: 83.934 ± 0.006°
• Cell volume: 4621.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2417
• Residual factor for significantly intense reflections: 0.1656
• Weighted residual factors for significantly intense reflections: 0.4604
• Weighted residual factors for all reflections included in the refinement: 0.5072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No