Crystallography Open Database

Information card for entry 4064948

Preview

Coordinates	4064948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 Au2 I2 N6
Calculated formula	C40 H32 Au2 I2 N6
SMILES	[Au](I)=C1N(c2ccccc2N1c1ccc2ccccc2c1c1c2ccccc2ccc1N1C(=[Au]I)N(c2ccccc12)C)C.N#CC.N#CC
Title of publication	Axially Chiral N-Heterocyclic Carbene Gold(I) Complex Catalyzed Asymmetric Cycloisomerization of 1,6-Enynes
Authors of publication	Wang, Wenfeng; Yang, Jinming; Wang, Feijun; Shi, Min
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	14
Pages of publication	3859
a	9.3794 ± 0.0009 Å
b	10.4522 ± 0.001 Å
c	20.784 ± 0.002 Å
α	85.843 ± 0.002°
β	77.783 ± 0.002°
γ	80.838 ± 0.002°
Cell volume	1964.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
178543 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/49.	4064948.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064948.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064948.cif
33111	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064947, 4064948, 4064949 via cif-deposit CGI script.	4064948.cif