Crystallography Open Database

Information card for entry 4344425

Preview

Coordinates	4344425.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(cyano-κC)[2-(isoquinolin-1-yl-κN)phenyl-κC^1^]gold(iii)
Formula	C17 H10 Au N3
Calculated formula	C17 H10 Au N3
SMILES	[Au]1(c2c(c3c4c(cc[n]13)cccc4)cccc2)(C#N)C#N
Title of publication	Monocyclometalated Gold(III) Complexes Bearing π-Accepting Cyanide Ligands: Syntheses, Structural, Photophysical, and Electrochemical Investigations.
Authors of publication	Szentkuti, Alexander; Garg, Jai Anand; Blacque, Olivier; Venkatesan, Koushik
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	22
Pages of publication	10748 - 10760
a	11.703 ± 0.0003 Å
b	7.1297 ± 0.00014 Å
c	32.3455 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2698.87 ± 0.1 Å³
Cell temperature	183 ± 1 K
Ambient diffraction temperature	183 ± 1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170791 (current)	2015-12-06	cif/ Updating files of 4344422, 4344423, 4344424, 4344425, 4344426, 4344427 Original log message: Adding full bibliography for 4344422--4344427.cif.	4344425.cif
169899	2015-10-31	cif/ Adding structures of 4344425 via cif-deposit CGI script.	4344425.cif