Crystallography Open Database

Information card for entry 7239930

Preview

Coordinates	7239930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 N4 S3
Calculated formula	C19 H16 N4 S3
Title of publication	Temperature controlled condensation of nitriles: efficient and convenient synthesis of β-enaminonitriles, 4-aminopyrimidines and 4-amidinopyrimidines in one system
Authors of publication	Li, Yinghua; Zhu, Yingzu; Xiang, Shiqun; Fan, Weibin; Jin, Jiang; Huang, Deguang
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	11
Pages of publication	6576 - 6583
a	10.5993 ± 0.0003 Å
b	11.9893 ± 0.0004 Å
c	28.8362 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3664.45 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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