Crystallography Open Database

Information card for entry 4068946

Preview

Coordinates	4068946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 F12 Hg N4 P2
Calculated formula	C22 H20 F12 Hg N4 P2
SMILES	C1c2cc(CN3C4=[Hg]=C5N1C=CN5Cc1cc(CN4C=C3)ccc1)ccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Mercury Complexes of N-Heterocyclic Carbenes Derived from Imidazolium-Linked Cyclophanes: Synthesis, Structure, and Reactivity
Authors of publication	Baker, Murray V.; Brown, David H.; Haque, Rosenani A.; Simpson, Peter V.; Skelton, Brian W.; White, Allan H.; Williams, Charlotte C.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	13
Pages of publication	3793
a	8.451 ± 0.002 Å
b	9.533 ± 0.002 Å
c	9.622 ± 0.002 Å
α	62.078 ± 0.004°
β	64.551 ± 0.004°
γ	72.364 ± 0.004°
Cell volume	613.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1867
Weighted residual factors for all reflections included in the refinement	0.2031
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4068946.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068946.cif
40054	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068943, 4068944, 4068945, 4068946, 4068947, 4068948 via cif-deposit CGI script.	4068946.cif