Crystallography Open Database

Information card for entry 1515524

Preview

Coordinates	1515524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 Au I N2
Calculated formula	C27 H30 Au I N2
SMILES	[Au](I)=C1N(c2c(C)cc(cc2C)C)C=CN1c1c(cc(cc1C)C)C.c1ccccc1
Title of publication	Reactivity of NHC Au(i)‒C σ-bonds with electrophiles. An investigation of their possible involvement in catalytic C‒C bond formation
Authors of publication	Johnson, Magnus T.; Marthinus Janse van Rensburg, J.; Axelsson, Martin; Ahlquist, Mårten S. G.; Wendt, Ola F.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	12
Pages of publication	2373
a	9.1235 ± 0.0014 Å
b	7.999 ± 0.002 Å
c	34.742 ± 0.012 Å
α	90°
β	94.181 ± 0.0018°
γ	90°
Cell volume	2528.7 ± 1.1 Å³
Cell temperature	116 K
Ambient diffraction temperature	116 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	0.1467
Residual factor for significantly intense reflections	0.1069
Weighted residual factors for significantly intense reflections	0.2494
Weighted residual factors for all reflections included in the refinement	0.2665
Goodness-of-fit parameter for all reflections included in the refinement	1.206
Diffraction radiation wavelength	0.71069 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.	1515524.cif
111846	2014-04-28	cif/ Adding structures of 1515521, 1515522, 1515523, 1515524 via cif-deposit CGI script.	1515524.cif