Crystallography Open Database

Information card for entry 1517970

Preview

Coordinates	1517970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Au Br2 N O
Calculated formula	C12 H12 Au Br2 N O
SMILES	[Au]1(c2c(c3cccc[n]13)c(ccc2)C)(Br)Br.O
Title of publication	Stoichiometric to catalytic reactivity of the aryl cycloaurated species with arylboronic acids: insight into the mechanism of gold-catalyzed oxidative C(sp2)‒H arylation
Authors of publication	Wu, Qian; Du, Chenglong; Huang, Yumin; Liu, Xingyan; Long, Zhen; Song, Feijie; You, Jingsong
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	1
Pages of publication	288
a	7.0801 ± 0.0004 Å
b	10.0993 ± 0.0007 Å
c	10.1771 ± 0.0007 Å
α	97.689 ± 0.005°
β	99.69 ± 0.005°
γ	92.96 ± 0.005°
Cell volume	708.82 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1853
Weighted residual factors for all reflections included in the refinement	0.1941
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517970.cif
130976	2015-02-04	cif/ Updating files of 1517970, 1517971, 1517972 Original log message: Adding full bibliography for 1517970--1517972.cif.	1517970.cif
125191	2014-10-10	cif/ Adding structures of 1517970, 1517971, 1517972 via cif-deposit CGI script.	1517970.cif