Crystallography Open Database

Information card for entry 7155989

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Structure parameters

Formula	C36 H28 S
Calculated formula	C36 H28 S
SMILES	CCc1ccc(cc1)c1c(C#Cc2ccccc2)sc(C#Cc2ccccc2)c1c1ccc(cc1)CC
Title of publication	Pd-Catalyzed One-Pot Sequential Cross-Coupling Reactions of Tetrabromothiophene
Authors of publication	Saini, Kapil Mohan; Saunthwal, Rakesh K.; Verma, Akhilesh K.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2017
a	9.412 ± 0.0007 Å
b	12.0734 ± 0.0014 Å
c	13.3979 ± 0.0014 Å
α	111.486 ± 0.01°
β	93.777 ± 0.007°
γ	100.958 ± 0.008°
Cell volume	1375.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1165
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.2601
Weighted residual factors for all reflections included in the refinement	0.2968
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	7155989.cif
203328	2017-11-18	cif/ Adding structures of 7155989 via cif-deposit CGI script.	7155989.cif