Crystallography Open Database

Information card for entry 1558451

Preview

Coordinates	1558451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 Au Br4 N2
Calculated formula	C20 H13 Au Br4 N2
SMILES	[Au](Br)(Br)(Br)[Br-].c1(ccccc1C#Cc1ncccc1)C#Cc1[nH+]cccc1
Title of publication	Symmetry of Three-Center, Four-Electron Bonds
Authors of publication	Reiersolmoen, Ann Chrisitn; Battaglia, Stefano; Øien-Ødegaard, Sigurd; Gupta, Arvind Kumar Kumar; Fiksdahl, Anne; Lindh, Roland; Erdelyi, Mate
Journal of publication	Chemical Science
Year of publication	2020
a	7.2134 ± 0.0002 Å
b	12.0436 ± 0.0003 Å
c	13.6068 ± 0.0004 Å
α	113.303 ± 0.003°
β	94.23 ± 0.002°
γ	100.284 ± 0.002°
Cell volume	1054.5 ± 0.06 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	0.0527
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
253586 (current)	2020-07-01	cif/ Adding structures of 1558451, 1558452, 1558453, 1558454, 1558455 via cif-deposit CGI script.	1558451.cif