Crystallography Open Database

Information card for entry 4031020

Preview

Coordinates	4031020.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-[4,5-Bis(methylthio)-1,3-dithiol-2-ylidene]- 5-(4-methoxyphenyl)-5H-1,3-dithiolo[4,5-c]pyrrole
Formula	C17 H15 N O S6
Calculated formula	C17 H15 N O S6
SMILES	S1c2c(cn(c2)c2ccc(OC)cc2)SC1=C1SC(=C(S1)SC)SC
Title of publication	Tuning of tetrathiafulvalene properties: versatile synthesis of N-arylated monopyrrolotetrathiafulvalenes via Ullmann-type coupling reactions.
Authors of publication	Azov, Vladimir A.; Janott, Diana; Schlüter, Dirk; Zeller, Matthias
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2015
Journal volume	11
Pages of publication	860 - 868
a	10.761 ± 0.003 Å
b	11.927 ± 0.004 Å
c	16.09 ± 0.005 Å
α	80.067 ± 0.005°
β	84.081 ± 0.005°
γ	66.129 ± 0.004°
Cell volume	1858.9 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
140294 (current)	2015-07-05	cif/ Updating files of 4031020, 4031021, 4031022, 4031023 Original log message: Adding full bibliography for 4031020--4031023.cif.	4031020.cif
137173	2015-05-22	cif/ Adding structures of 4031020 via cif-deposit CGI script.	4031020.cif