Crystallography Open Database

Information card for entry 4088166

Preview

Coordinates	4088166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H42 Au Cl2 F4 N3
Calculated formula	C39 H42 Au Cl2 F4 N3
SMILES	[Au](=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)c1c(c2ncccc2)c(F)c(F)c(F)c1F.ClCCl
Title of publication	C‒H Activation of Fluoroarenes: Synthesis, Structure, and Luminescence Properties of Copper(I) and Gold(I) Complexes Bearing 2-Phenylpyridine Ligands
Authors of publication	Molteni, Roberto; Edkins, Katharina; Haehnel, Martin; Steffen, Andreas
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	5
Pages of publication	629
a	12.6115 ± 0.0011 Å
b	13.9289 ± 0.0012 Å
c	21.3841 ± 0.0019 Å
α	90°
β	97.527 ± 0.003°
γ	90°
Cell volume	3724.1 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0281
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0527
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
237324 (current)	2019-11-24	cif/ Adding structures of 4088166 via cif-deposit CGI script.	4088166.cif