Information card for entry 1508104

Structure parameters

• Formula: C109 H133 Cl4 F12 N9 O43 P2 S8
• Calculated formula: C109 H133 Cl4 F12 N9 O43 P2 S8
• SMILES: [n+]12Cc3ccc(c4ccc(C[n+]5ccc(c6cc[n+](Cc7ccc(c8ccc(C[n+]9ccc(c(cc1)cc2)cc9)cc8)cc7)cc6)cc5)cc4)cc3.S1C2=CSC1=C1SC=C(S1)COCCOCCOCCOCC#CC#CCOCCOCCOCCOC2.S1C2=CSC1=C1SC=C(S1)COCCOCCOCCOCC#CC#CCOCCOCCOCCOC2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O(CC)CC.N(=O)(=O)C.N(=O)(=O)C.N(=O)(=O)C.N(=O)(=O)C.N(=O)(=O)C
• 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: 14.1826 ± 0.0005 Å
• b: 21.4251 ± 0.0008 Å
• c: 22.9043 ± 0.0008 Å
• α: 95.326 ± 0.003°
• β: 95.544 ± 0.002°
• γ: 92.596 ± 0.002°
• Cell volume: 6887 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1565
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.2552
• Weighted residual factors for all reflections included in the refinement: 0.2929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No