Crystallography Open Database

Information card for entry 7221842

Preview

Coordinates	7221842.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(R-N-(1-naphthyl)ethylpyrrolo)tetrathiafulvalenetriiodide chlorobenzene solvate 12.I3.PhCl
Formula	C40 H31 Cl I3 N2 S4
Calculated formula	C40 H31 Cl I3 N2 S4
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	26.3842 ± 0.0014 Å
b	9.0879 ± 0.0002 Å
c	19.4801 ± 0.0009 Å
α	90°
β	123.371 ± 0.007°
γ	90°
Cell volume	3900.8 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	7221842.cif
153564	2015-08-21	cif/ Adding structures of 7221839, 7221840, 7221841, 7221842, 7221843, 7221844 via cif-deposit CGI script.	7221842.cif