Information card for entry 1508101

Structure parameters

• Formula: C121 H135.5 F24 N6.5 O20 P4 S8
• Calculated formula: C121 H135.5 F24 N6.5 O20 P4 S8
• SMILES: [n+]12ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)c1ccc(cc1)C2.C12=CSC(S1)=C1SC(=CS1)COCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCOC2.C12=CSC(S1)=C1SC=C(S1)COCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCOC2.[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-].N#CC.N#CC.N#CC
• 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: 27.049 ± 0.002 Å
• b: 16.3551 ± 0.0018 Å
• c: 29.944 ± 0.003 Å
• α: 90°
• β: 92.265 ± 0.003°
• γ: 90°
• Cell volume: 13237 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1482
• Residual factor for significantly intense reflections: 0.1263
• Weighted residual factors for significantly intense reflections: 0.349
• Weighted residual factors for all reflections included in the refinement: 0.373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No