Crystallography Open Database

Information card for entry 1546803

Preview

Coordinates	1546803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H26 Au F3 N2
Calculated formula	C40 H26 Au F3 N2
SMILES	[Au]1(c2c(c3[n]1cc(C(F)(F)F)cc3)c(N(c1ccccc1)c1ccccc1)ccc2)(C#Cc1ccccc1)C#Cc1ccccc1
Title of publication	Multi-functional bis(alkynyl)gold(iii) N⁁C complexes with distinct mechanochromic luminescence and electroluminescence properties
Authors of publication	Wong, Ben Yiu-Wing; Wong, Hok-Lai; Wong, Yi-Chun; Au, Vonika Ka-Man; Chan, Mei-Yee; Yam, Vivian Wing-Wah
Journal of publication	Chem. Sci.
Year of publication	2017
a	10.6675 ± 0.0004 Å
b	10.7859 ± 0.0004 Å
c	29.4456 ± 0.0013 Å
α	87.957 ± 0.001°
β	86.644 ± 0.001°
γ	64.109 ± 0.001°
Cell volume	3042.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0757
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
199913 (current)	2017-08-24	cif/ Adding structures of 1546803 via cif-deposit CGI script.	1546803.cif