Crystallography Open Database

Information card for entry 7222294

Preview

Coordinates	7222294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 I N3 O0
Calculated formula	C14 H12 I N3
SMILES	ICC(n1nnc2c1cccc2)c1ccccc1
Title of publication	Iodine-Mediated Regioselective C‒N and C‒I Bonds Formation of Alkenes
Authors of publication	sun, kai; Ma, Fengji; Liu, Lulu; Sun, Jingjing; Liu, Xin; Wang, Yachao; Zhang, Zhiguo; Zhang, Guisheng
Journal of publication	RSC Adv.
Year of publication	2015
a	8.7065 ± 0.0017 Å
b	13.352 ± 0.003 Å
c	11.519 ± 0.002 Å
α	90°
β	99.24 ± 0.03°
γ	90°
Cell volume	1321.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0382
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222294.cif
158301	2015-09-25	cif/ Adding structures of 7222294 via cif-deposit CGI script.	7222294.cif