Information card for entry 4105827

Structure parameters

• Formula: C124 H140 Cl3 F12 N8 O32 P2 S8
• Calculated formula: C124 H140 Cl3 F12 N8 O32 P2 S8
• Title of publication: Mechanically Stabilized Tetrathiafulvalene Radical Dimers
• Authors of publication: Ali Coskun; Jason M. Spruell; Gokhan Barin; Albert C. Fahrenbach; Ross S. Forgan; Michael T. Colvin; Raanan Carmieli; Diego Benítez; Ekaterina Tkatchouk; Douglas C. Friedman; Amy A. Sarjeant; Michael R. Wasielewski; William A. Goddard; J. Fraser Stoddart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 4538 - 4547
• a: 18.8354 ± 0.0004 Å
• b: 26.6616 ± 0.0005 Å
• c: 30.5877 ± 0.0006 Å
• α: 90°
• β: 92.929 ± 0.001°
• γ: 90°
• Cell volume: 15340.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.2571
• Weighted residual factors for all reflections included in the refinement: 0.2856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No