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Information card for entry 1508100
Preview
| Coordinates | 1508100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508100.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508100.cif |
| 62646 | 2012-07-09 | cif/ Adding structures of 1508100 via cif-deposit CGI script. |
1508100.cif |
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Users of the data should acknowledge the original authors of the
structural data.