Crystallography Open Database

Information card for entry 7239931

Preview

Coordinates	7239931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N4
Calculated formula	C14 H12 N4
SMILES	N#C/C(=C(N)\Cc1ncccc1)c1ncccc1
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	4.4117 ± 0.0004 Å
b	11.8292 ± 0.0013 Å
c	12.0532 ± 0.0011 Å
α	97.48 ± 0.008°
β	97.624 ± 0.007°
γ	93.401 ± 0.008°
Cell volume	616.27 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0783
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1834
Weighted residual factors for all reflections included in the refinement	0.1896
Goodness-of-fit parameter for all reflections included in the refinement	1.3
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258133 (current)	2020-10-06	cif/ Updating files of 7239928, 7239929, 7239930, 7239931, 7239932, 7239933, 7239934, 7239935, 7239936 Original log message: Adding full bibliography for 7239928--7239936.cif.	7239931.cif
248116	2020-02-13	cif/ Adding structures of 7239928, 7239929, 7239930, 7239931, 7239932, 7239933, 7239934, 7239935, 7239936 via cif-deposit CGI script.	7239931.cif