Crystallography Open Database

Information card for entry 4080878

Preview

Coordinates	4080878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 Au N3 O2
Calculated formula	C25 H28 Au N3 O2
SMILES	[Au](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)N1C(=O)CCC1=O
Title of publication	Synthesis and Reactivity of N-Heterocyclic Carbene Gold(I) and Gold(III) Imidate Complexes and Their Catalytic Activity in 1,5-Enyne Cycloisomerization
Authors of publication	Reeds, Jonathan P.; Whitwood, Adrian C.; Healy, Mark P.; Fairlamb, Ian J. S.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	10
Pages of publication	3108
a	9.6744 ± 0.0004 Å
b	20.2249 ± 0.0009 Å
c	12.7004 ± 0.0006 Å
α	90°
β	109.804 ± 0.001°
γ	90°
Cell volume	2338.04 ± 0.18 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0271
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.054
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178697 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/08.	4080878.cif
87313	2013-07-14	cif/ Adding structures of 4080873, 4080874, 4080875, 4080876, 4080877, 4080878, 4080879 via cif-deposit CGI script.	4080878.cif