Crystallography Open Database

Information card for entry 7222288

Preview

Structure parameters

Chemical name	2-[4,5-Dimethyl-1,3-dithiol-2-ylidene]-5-(4-methoxyphenyl)-5H-1,3-dithiolo[4,5-c]pyrrole
Formula	C17 H15 N O S4
Calculated formula	C17 H15 N O S4
SMILES	C1(SC(=C(C)S1)C)=C1Sc2cn(cc2S1)c1ccc(cc1)OC
Title of publication	Enhancement of Electron-donating Character in Alkylated Monopyrrolo-tetrathiafultvalene Derivatives
Authors of publication	Korsching, Kai R.; Schäfer, Hannes; Schönborn, Josefine; Nimthong-Roldán, Arunpatcha; Zeller, Matthias; Azov, Vladimir A.
Journal of publication	RSC Adv.
Year of publication	2015
a	7.8445 ± 0.0019 Å
b	8.762 ± 0.002 Å
c	12.265 ± 0.003 Å
α	86.427 ± 0.003°
β	81.337 ± 0.003°
γ	81.142 ± 0.003°
Cell volume	822.8 ± 0.3 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	0.032
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7222288.cif
158273	2015-09-24	cif/ Adding structures of 7222287, 7222288 via cif-deposit CGI script.	7222288.cif