Crystallography Open Database

Information card for entry 4104620

Preview

Coordinates	4104620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H39 Au Cl2 F6 N3 P
Calculated formula	C39 H39 Au Cl2 F6 N3 P
SMILES	C1(=[Au]23c4c(c5cccc(c6c2cccc6)[n]35)cccc4)N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Luminescent Cyclometalated N-Heterocyclic Carbene-Containing Organogold(III) Complexes: Synthesis, Characterization, Electrochemistry, and Photophysical Studies
Authors of publication	Vonika Ka-Man Au; Keith Man-Chung Wong; Nianyong Zhu; Vivian Wing-Wah Yam
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	9076 - 9085
a	12.803 ± 0.003 Å
b	14.174 ± 0.003 Å
c	21.385 ± 0.004 Å
α	90°
β	92.98 ± 0.02°
γ	90°
Cell volume	3875.5 ± 1.4 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
178792 (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 4/10/46.	4104620.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104620.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104620.cif
29646	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104620 via cif-deposit CGI script.	4104620.cif