Crystallography Open Database

Information card for entry 1515522

Preview

Coordinates	1515522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 Au N2
Calculated formula	C27 H29 Au N2
SMILES	[Au](=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	9.9439 ± 0.0005 Å
b	15.6363 ± 0.0008 Å
c	16.4516 ± 0.0008 Å
α	79.47 ± 0.004°
β	83.978 ± 0.004°
γ	77.02 ± 0.004°
Cell volume	2445.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1177
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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.	1515522.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1515522.cif
111846	2014-04-28	cif/ Adding structures of 1515521, 1515522, 1515523, 1515524 via cif-deposit CGI script.	1515522.cif