Crystallography Open Database

Information card for entry 7155867

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Structure parameters

Formula	C31 H20 N4 O2 S3
Calculated formula	C31 H20 N4 O2 S3
SMILES	c1ccccc1Nc1c(C(=O)c2ccccc2)sc(c1C#N)Nc1c(C(=O)c2ccccc2)sc(c1C#N)SC
Title of publication	Palladium-catalyzed, unsymmetrical homocoupling of thiophenes via carbon–sulfur bond activation: a new avenue to homocoupling reactions
Authors of publication	Vahabi, Amir Hossein; Alizadeh, Abdolali; Khavasi, Hamid Reza; Bazgir, Ayoob
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	12.844 ± 0.004 Å
b	13.059 ± 0.003 Å
c	17.671 ± 0.006 Å
α	90°
β	109.17 ± 0.03°
γ	90°
Cell volume	2799.6 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.2212
Residual factor for significantly intense reflections	0.0907
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155867.cif
200366	2017-09-08	cif/ Adding structures of 7155867, 7155868 via cif-deposit CGI script.	7155867.cif