Crystallography Open Database

Information card for entry 1508100

Preview

Coordinates	1508100.cif
Original paper (by DOI)	HTML
External links	PubChem

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 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 F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508100.cif
176729	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