Information card for entry 4118912

Structure parameters

• Formula: C74 H80 F24 N8 O8 P4 S10
• Calculated formula: C74 H80 F24 N8 O8 P4 S10
• Title of publication: Tetrathiafulvalene Hetero Radical Cation Dimerization in a Redox-Active [2]Catenane
• Authors of publication: Cheng Wang; Scott M. Dyar; Dennis Cao; Albert C. Fahrenbach; Noah Horwitz; Michael T. Colvin; Raanan Carmieli; Charlotte L. Stern; Sanjeev K. Dey; Michael R. Wasielewski; J. Fraser Stoddart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19136 - 19145
• a: 22.1794 ± 0.0018 Å
• b: 13.6101 ± 0.001 Å
• c: 29.949 ± 0.002 Å
• α: 90°
• β: 96.671 ± 0.005°
• γ: 90°
• Cell volume: 8979.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0996
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2291
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No