Crystallography Open Database

Information card for entry 4087568

Preview

Coordinates	4087568.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dpg11
Formula	C42 H36 Ag F3 Hg O3 P2
Calculated formula	C42 H36 Ag F3 Hg O3 P2
SMILES	[Ag]([P](c1c([Hg]2)cccc1)(c1ccccc1)c1ccccc1)([P](c1c2cccc1)(c1ccccc1)c1ccccc1)OC(=O)C(F)(F)F.O1CCCC1
Title of publication	Study of the Nature of Closed-Shell HgII···MI (M = Cu, Ag, Au) Interactions
Authors of publication	López-de-Luzuriaga, José M.; Monge, Miguel; Olmos, M. Elena; Pascual, David
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	12
Pages of publication	3029
a	11.6655 ± 0.0004 Å
b	13.822 ± 0.0005 Å
c	22.7934 ± 0.0006 Å
α	90°
β	93.281 ± 0.002°
γ	90°
Cell volume	3669.2 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0701
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
236856 (current)	2019-11-24	cif/ Adding structures of 4087568 via cif-deposit CGI script.	4087568.cif