Crystallography Open Database

Information card for entry 1544206

Preview

Coordinates	1544206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Au I2 N
Calculated formula	C13 H8 Au I2 N
SMILES	[Au]1(c2c3c4[n]1cccc4ccc3ccc2)(I)I
Title of publication	Au(iii)-aryl intermediates in oxidant-free C‒N and C‒O cross-coupling catalysis
Authors of publication	Serra, Jordi; Parella, Teodor; Ribas, Xavi
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	946
a	10.4599 ± 0.0018 Å
b	13.687 ± 0.002 Å
c	10.111 ± 0.0017 Å
α	90°
β	116.27 ± 0.003°
γ	90°
Cell volume	1298 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
191524 (current)	2017-02-04	cif/ Updating files of 1544205, 1544206, 1544207 Original log message: Adding full bibliography for 1544205--1544207.cif.	1544206.cif
186771	2016-09-25	cif/ Adding structures of 1544205, 1544206, 1544207 via cif-deposit CGI script.	1544206.cif