Crystallography Open Database

Information card for entry 7221879

Preview

Coordinates	7221879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H26 Ir N5 S2
Calculated formula	C41 H26 Ir N5 S2
SMILES	[Ir]123([S]=C(S1)n1c4ccccc4c4c1cccc4)([n]1cnc4ccccc4c1c1ccccc21)[n]1c(c2c3cccc2)c2c(nc1)cccc2
Title of publication	Phosphorescent chemosensor for Hg2+ based on iridium(III) complex coordinated with 4-phenylquinazoline and carbazole dithiocarbamate
Authors of publication	Mei, Qunbo; Shi, Yujie; Hua, Qingfang; tong, bihai
Journal of publication	RSC Adv.
Year of publication	2015
a	11.4807 ± 0.0013 Å
b	12.922 ± 0.0014 Å
c	13.0863 ± 0.0015 Å
α	64.329 ± 0.001°
β	75.109 ± 0.001°
γ	74.173 ± 0.001°
Cell volume	1661.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	7221879.cif
153667	2015-08-26	cif/ Adding structures of 7221879 via cif-deposit CGI script.	7221879.cif