Crystallography Open Database

Information card for entry 4031022

Preview

Coordinates	4031022.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-[4,5-Bis(propylthio)-1,3-dithiol-2-ylidene]- 5-(4-nitrophenyl)-5H-1,3-dithiolo[4,5-c]pyrrole
Formula	C20 H20 N2 O2 S6
Calculated formula	C20 H20 N2 O2 S6
SMILES	C1(=C(SCCC)SC(=C2Sc3cn(cc3S2)c2ccc(cc2)N(=O)=O)S1)SCCC
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	10.9203 ± 0.0013 Å
b	11.8068 ± 0.0014 Å
c	34.711 ± 0.004 Å
α	90°
β	91.759 ± 0.004°
γ	90°
Cell volume	4473.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0878
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.2114
Weighted residual factors for all reflections included in the refinement	0.2126
Goodness-of-fit parameter for all reflections included in the refinement	1.216
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4031022.cif
137175	2015-05-22	cif/ Adding structures of 4031022 via cif-deposit CGI script.	4031022.cif