Crystallography Open Database

Information card for entry 4079852

Preview

Coordinates	4079852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H16 Au Cl N2
Calculated formula	C9 H16 Au Cl N2
SMILES	[Au](=C1N(C=CN1C(C)C)C(C)C)Cl
Title of publication	Abnormal N-Heterocyclic Carbene Gold(I) Complexes: Synthesis, Structure, and Catalysis in Hydration of Alkynes
Authors of publication	Xu, Xiangya; Kim, Seung Hyo; Zhang, Xi; Das, Atanu Kumar; Hirao, Hajime; Hong, Soon Hyeok
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	1
Pages of publication	164
a	10.3769 ± 0.0004 Å
b	9.8216 ± 0.0003 Å
c	12.3357 ± 0.0004 Å
α	90°
β	108.453 ± 0.002°
γ	90°
Cell volume	1192.58 ± 0.07 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0525
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
178687 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/98.	4079852.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079852.cif
74083	2013-02-21	cif/ Adding structures of 4079849, 4079850, 4079851, 4079852, 4079853 via cif-deposit CGI script.	4079852.cif