Crystallography Open Database

Information card for entry 4031023

Preview

Coordinates	4031023.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-[4,5-Bis(propylthio)-1,3-dithiol-2-ylidene]- 5-(4-dimethylaminophenyl)-5H-1,3-dithiolo[4,5-c]pyrrole
Formula	C22 H26 N2 S6
Calculated formula	C22 H26 N2 S6
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	11.5871 ± 0.0004 Å
b	12.1431 ± 0.0005 Å
c	18.897 ± 0.0008 Å
α	94.0239 ± 0.0014°
β	90.9921 ± 0.0013°
γ	117.911 ± 0.0012°
Cell volume	2339.99 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4031023.cif
137176	2015-05-22	cif/ Adding structures of 4031023 via cif-deposit CGI script.	4031023.cif