Crystallography Open Database

Information card for entry 4104938

Preview

Coordinates	4104938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 Au F3 N3 O3 P S
Calculated formula	C25 H20 Au F3 N3 O3 P S
SMILES	[Au]([P](c1ccccc1)(c1ccccc1)c1ccccc1)[n]1n[nH]c2c1cccc2.S(=O)(=O)([O-])C(F)(F)F
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	9.28 ± 0.0006 Å
b	13.2256 ± 0.0008 Å
c	14.1159 ± 0.0009 Å
α	110.107 ± 0.001°
β	104.804 ± 0.001°
γ	100.656 ± 0.001°
Cell volume	1500.24 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4104938.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104938.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104938.cif
30063	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104938 via cif-deposit CGI script.	4104938.cif