Crystallography Open Database

Information card for entry 1508104

Preview

Coordinates	1508104.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

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.	1508104.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508104.cif
62650	2012-07-09	cif/ Adding structures of 1508104 via cif-deposit CGI script.	1508104.cif