Crystallography Open Database

Information card for entry 7039459

Preview

Coordinates	7039459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Au F3 N2 O3
Calculated formula	C18 H18 Au F3 N2 O3
SMILES	[Au]12(c3cc(ccc3c3[n]1cccc3)C)CCOC(=[NH]2)C.FC(C(=O)[O-])(F)F
Title of publication	Small-molecule activation at Au(iii): metallacycle construction from ethylene, water, and acetonitrile.
Authors of publication	Holmsen, Marte Sofie Martinsen; Nova, Ainara; Balcells, David; Langseth, Eirin; Øien-Ødegaard, Sigurd; Tråseth, Eline Aasen; Heyn, Richard H.; Tilset, Mats
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	37
Pages of publication	14719 - 14724
a	7.1906 ± 0.0006 Å
b	12.6491 ± 0.001 Å
c	19.396 ± 0.0016 Å
α	90°
β	89.9973 ± 0.0016°
γ	90°
Cell volume	1764.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 1 21/n
Hall space group symbol	-P 2n
Residual factor for all reflections	0.0214
Residual factor for significantly intense reflections	0.0187
Weighted residual factors for significantly intense reflections	0.0415
Weighted residual factors for all reflections included in the refinement	0.0424
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
187141 (current)	2016-10-08	cif/ Updating files of 7039458, 7039459 Original log message: Adding full bibliography for 7039458--7039459.cif.	7039459.cif
183383	2016-06-11	cif/ Adding structures of 7039458, 7039459 via cif-deposit CGI script.	7039459.cif