Crystallography Open Database

Information card for entry 4038504

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Structure parameters

Formula	C17 H18 N2 S2
Calculated formula	C17 H18 N2 S2
SMILES	S(SCC)C(n1c(nc2c1cccc2)c1ccccc1)C
Title of publication	Cross-Dehydrogenative Coupling of Azoarenes with Dialkyl Disulfides.
Authors of publication	Qi, Peng; Sun, Fang; Chen, Ning; Du, Hongguang
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	13
Pages of publication	8588 - 8596
a	8.2539 ± 0.0005 Å
b	9.845 ± 0.0006 Å
c	10.1665 ± 0.0006 Å
α	85.666 ± 0.005°
β	76.94 ± 0.005°
γ	82.44 ± 0.005°
Cell volume	796.86 ± 0.09 Å³
Cell temperature	108.45 ± 0.1 K
Ambient diffraction temperature	108.45 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038504.cif
253745	2020-07-04	cif/ Updating files of 4038504 Original log message: Adding full bibliography for 4038504.cif.	4038504.cif
253300	2020-06-22	cif/ Adding structures of 4038504 via cif-deposit CGI script.	4038504.cif