Crystallography Open Database

Information card for entry 7039685

Preview

Coordinates	7039685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 Au F3 N3 O3 P S
Calculated formula	C30 H36 Au F3 N3 O3 P S
SMILES	[Au](c1c(CCCC)[n+](nn1CCCC)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
Title of publication	Synthesis and catalytic applications of 1,2,3-triazolylidene gold(i) complexes in silver-free oxazoline syntheses and C-H bond activation.
Authors of publication	Pretorius, René; Fructos, Manuel R.; Müller-Bunz, Helge; Gossage, Robert A.; Pérez, Pedro J; Albrecht, Martin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	37
Pages of publication	14591 - 14602
a	9.0044 ± 0.0002 Å
b	11.9604 ± 0.0003 Å
c	15.0383 ± 0.0003 Å
α	89.133 ± 0.002°
β	81.768 ± 0.002°
γ	86.78 ± 0.002°
Cell volume	1600.31 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0339
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
187147 (current)	2016-10-08	cif/ Updating files of 7039683, 7039684, 7039685, 7039686 Original log message: Adding full bibliography for 7039683--7039686.cif.	7039685.cif
183926	2016-06-25	cif/ Adding structures of 7039683, 7039684, 7039685, 7039686 via cif-deposit CGI script.	7039685.cif