Crystallography Open Database

Information card for entry 7155868

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Structure parameters

Formula	C25 H16 N4 O2 S3
Calculated formula	C25 H16 N4 O2 S3
SMILES	c1ccccc1C(=O)c1c(c(C#N)c(Nc2c(C(=O)c3ccccc3)sc(c2C#N)SC)s1)N
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	6.4503 ± 0.0016 Å
b	12.709 ± 0.003 Å
c	16.51 ± 0.004 Å
α	80.068 ± 0.019°
β	88.626 ± 0.019°
γ	82.085 ± 0.019°
Cell volume	1320.5 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.3047
Residual factor for significantly intense reflections	0.135
Weighted residual factors for significantly intense reflections	0.2636
Weighted residual factors for all reflections included in the refinement	0.321
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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.	7155868.cif
200366	2017-09-08	cif/ Adding structures of 7155867, 7155868 via cif-deposit CGI script.	7155868.cif