Crystallography Open Database

Information card for entry 7055018

Preview

Coordinates	7055018.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	b(4HT)8MR
Chemical name	3,7-bis(4-hexylthienyl)-1,5,2,4,6,8-dithiatetrazocine
Formula	C22 H30 N4 S4
Calculated formula	C22 H30 N4 S4
SMILES	S1N=C(c2cc(cs2)CCCCCC)N=S=NC(c2cc(cs2)CCCCCC)=N1
Title of publication	Influence of substitution pattern and enhanced π-conjugation on a family of thiophene functionalized 1,5-dithia-2,4,6,8-tetrazocines
Authors of publication	Magnan, François; Korobkov, Ilia; Brusso, Jaclyn
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	9
Pages of publication	7272
a	11.837 ± 0.004 Å
b	5.482 ± 0.002 Å
c	18.312 ± 0.006 Å
α	90°
β	92.953 ± 0.012°
γ	90°
Cell volume	1186.7 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1625
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.158
Weighted residual factors for all reflections included in the refinement	0.1893
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
162136 (current)	2015-10-09	cif/ Updating files of 7055016, 7055017, 7055018 Original log message: Adding full bibliography for 7055016--7055018.cif.	7055018.cif
152508	2015-07-24	cif/ Adding structures of 7055016, 7055017, 7055018 via cif-deposit CGI script.	7055018.cif