Crystallography Open Database

Information card for entry 7039684

Preview

Coordinates	7039684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H21 Au Cl N3 O2
Calculated formula	C12 H21 Au Cl N3 O2
SMILES	[Au](Cl)c1c(C(C)(C)OC(=O)C)[n+](nn1CCCC)C
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	13.0817 ± 0.0002 Å
b	9.70652 ± 0.00012 Å
c	12.2839 ± 0.0002 Å
α	90°
β	100.139 ± 0.0013°
γ	90°
Cell volume	1535.42 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0262
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.0466
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	7039684.cif
183926	2016-06-25	cif/ Adding structures of 7039683, 7039684, 7039685, 7039686 via cif-deposit CGI script.	7039684.cif