Crystallography Open Database

Information card for entry 4515863

Preview

Coordinates	4515863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 Br2 N3
Calculated formula	C14 H9 Br2 N3
SMILES	Brc1c(c(Br)cnc1/N=C(/c1ccccc1)C#N)C
Title of publication	Cyanide-Free Ce(III)-Catalyzed Highly Efficient Synthesis of α-Iminonitriles from 2-Aminopyridines and Nitroalkenes via Intermolecular Dehydration Reaction.
Authors of publication	Chen, Zhengwang; Liang, Pei; Zheng, Jing; Zhou, Zhonggao; Wen, Xiaowei; Liu, Tanggao; Ye, Min
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	10
Pages of publication	12520 - 12529
a	7.3587 ± 0.0007 Å
b	10.0065 ± 0.0008 Å
c	18.5152 ± 0.001 Å
α	90°
β	95.836 ± 0.007°
γ	90°
Cell volume	1356.3 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
225961 (current)	2019-11-10	cif/ Adding structures of 4515863 via cif-deposit CGI script.	4515863.cif