Crystallography Open Database

Information card for entry 1505074

Preview

Coordinates	1505074.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{[(o-C6F4Hg)3][C10H7Cl]}
Formula	C28 H7 Cl F12 Hg3
Calculated formula	C28 H7 Cl F12 Hg3
SMILES	[Hg]1c2c([Hg]c3c([Hg]c4c1c(F)c(F)c(F)c4F)c(F)c(F)c(F)c3F)c(F)c(F)c(F)c2F.Clc1cccc2ccccc12
Title of publication	Simultaneous External and Internal Heavy-Atom Effects in Binary Adducts of 1-Halonaphthalenes with Trinuclear Perfluoro-ortho-phenylene Mercury(II): A Structural and Photophysical Study
Authors of publication	Elbjeirami, O.; Burress, C.N.; Gabbai, F.P.; Omary, M.A.
Journal of publication	Journal of Physical Chemistry C
Year of publication	2007
Journal volume	111
Journal issue	26
Pages of publication	9522
a	20.069 ± 0.004 Å
b	6.8937 ± 0.0014 Å
c	20.918 ± 0.004 Å
α	90°
β	115 ± 0.03°
γ	90°
Cell volume	2622.9 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
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	0.0561
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505074.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505074.cif
45327	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505074, 1505075, 1505076 via cif-deposit CGI script.	1505074.cif