Crystallography Open Database

Information card for entry 4104937

Preview

Coordinates	4104937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H27 Au N3 P
Calculated formula	C32 H27 Au N3 P
SMILES	[Au]([P](c1ccccc1)(c1ccccc1)c1ccccc1)n1ncc(n1)c1ccccc1.c1ccccc1
Title of publication	Triazole-Au(I) Complexes: A New Class of Catalysts with Improved Thermal Stability and Reactivity for Intermolecular Alkyne Hydroamination
Authors of publication	Haifeng Duan; Sujata Sengupta; Jeffrey L. Petersen; Novruz G. Akhmedov; Xiaodong Shi
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	12100 - 12102
a	12.8722 ± 0.0009 Å
b	13.3804 ± 0.0009 Å
c	32.718 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5635.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178795 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49.	4104937.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104937.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104937.cif
30061	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104937 via cif-deposit CGI script.	4104937.cif