Information card for entry 1508100

Structure parameters

• Formula: C84 H64 F24 N4 P4 S24
• Calculated formula: C84 H64 F24 N4 P4 S24
• SMILES: C1[n+]2ccc(cc2)c2cc[n+](cc2)Cc2ccc(cc2)c2ccc(cc2)C[n+]2ccc(cc2)c2cc[n+](cc2)Cc2ccc(cc2)c2ccc1cc2.C1(SC=CS1)=C1SC=CS1.C1(SC=CS1)=C1SC=CS1.C1(SC=CS1)=C1SC=CS1.C1(SC=CS1)=C1SC=CS1.C1(SC=CS1)=C1SC=CS1.C1(SC=CS1)=C1SC=CS1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Highly stable tetrathiafulvalene radical dimers in [3]catenanes.
• Authors of publication: Spruell, Jason M.; Coskun, Ali; Friedman, Douglas C.; Forgan, Ross S.; Sarjeant, Amy A.; Trabolsi, Ali; Fahrenbach, Albert C.; Barin, Gokhan; Paxton, Walter F.; Dey, Sanjeev K.; Olson, Mark A.; Benítez, Diego; Tkatchouk, Ekaterina; Colvin, Michael T.; Carmielli, Raanan; Caldwell, Stuart T.; Rosair, Georgina M.; Hewage, Shanika Gunatilaka; Duclairoir, Florence; Seymour, Jennifer L.; Slawin, Alexandra M. Z.; Goddard, 3rd, William A; Wasielewski, Michael R.; Cooke, Graeme; Stoddart, J. Fraser
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 870 - 879
• a: 28.643 ± 0.005 Å
• b: 14.21 ± 0.005 Å
• c: 24.502 ± 0.005 Å
• α: 90°
• β: 99.38 ± 0.005°
• γ: 90°
• Cell volume: 9839 ± 4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1467
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No