Crystallography Open Database

Information card for entry 1515521

Preview

Coordinates	1515521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H41 Au N2 O2
Calculated formula	C29 H41 Au N2 O2
SMILES	[Au](=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(C)cc1C)C)OC(C)(C)C.O1CCCC1
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	13.323 ± 0.002 Å
b	13.5457 ± 0.0019 Å
c	18.023 ± 0.004 Å
α	90°
β	98.623 ± 0.017°
γ	90°
Cell volume	3215.8 ± 1 Å³
Cell temperature	112 K
Ambient diffraction temperature	112 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1905
Residual factor for significantly intense reflections	0.0988
Weighted residual factors for significantly intense reflections	0.2228
Weighted residual factors for all reflections included in the refinement	0.2437
Goodness-of-fit parameter for all reflections included in the refinement	0.861
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.	1515521.cif
111846	2014-04-28	cif/ Adding structures of 1515521, 1515522, 1515523, 1515524 via cif-deposit CGI script.	1515521.cif