Crystallography Open Database

Information card for entry 7221840

Preview

Coordinates	7221840.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(S-N-(1-phenyl)ethylpyrrolo)tetrathiafulvalenetriiodide 11.I3
Formula	C26 H22 I3 N2 S4
Calculated formula	C26 H22 I3 N2 S4
SMILES	C1(=C2Sc3c(S2)cn(c3)[C@@H](C)c2ccccc2)Sc2c(cn(c2)[C@@H](C)c2ccccc2)S1.I[I][I-]
Title of publication	Contrasting crystal packing arrangements in triiodide salts of radical cations of chiral bis(pyrrolo[3,4-d])tetrathiafulvalenes
Authors of publication	Martin, Lee; Yang, Songjie; Brooks, Andrew C.; Horton, Peter N.; Male, Louise; Moulfi, Ourida; Harmand, Lydie; Day, Peter; Clegg, William; Harrington, Ross W.; Wallis, John D.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	38
Pages of publication	7354
a	9.4562 ± 0.0016 Å
b	9.5572 ± 0.0014 Å
c	53.944 ± 0.009 Å
α	89.206 ± 0.005°
β	87.608 ± 0.003°
γ	60.661 ± 0.005°
Cell volume	4246 ± 1.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1848
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1872
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171014 (current)	2015-12-09	cif/ Updating files of 7221839, 7221840, 7221841, 7221842, 7221843, 7221844 Original log message: Adding full bibliography for 7221839--7221844.cif.	7221840.cif
153564	2015-08-21	cif/ Adding structures of 7221839, 7221840, 7221841, 7221842, 7221843, 7221844 via cif-deposit CGI script.	7221840.cif