Crystallography Open Database

Information card for entry 2242762

Preview

Coordinates	2242762.cif
Structure factors	2242762.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[4'-(isoquinolin-2-ium-4-yl)-4,2':6',4''-terpyridine-1,1''-diium] tris(tetrachloridozincate)
Formula	C48 H38 Cl12 N8 Zn3
Calculated formula	C48 H38 Cl12 N8 Zn3
SMILES	[Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].[nH+]1ccc(cc1)c1nc(cc(c1)c1c[nH+]cc2ccccc12)c1cc[nH+]cc1.[nH+]1ccc(cc1)c1nc(cc(c1)c1c[nH+]cc2ccccc12)c1cc[nH+]cc1
Title of publication	The enrichment ratio of atomic contacts in the crystal structure of isomeric, triply protonated, 4'-functionalized terpyridine cations with [ZnCl~4~]^2{-^} as counter-ion
Authors of publication	Granifo, Juan; Suárez, Sebastián; Baggio, Ricardo
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1881 - 1886
a	30.642 ± 0.002 Å
b	8.0866 ± 0.0004 Å
c	23.413 ± 0.002 Å
α	90°
β	114.316 ± 0.007°
γ	90°
Cell volume	5286.8 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
212311 (current)	2018-12-04	cif/ hkl/ Adding structures of 2242762 via cif-deposit CGI script.	2242762.cif 2242762.hkl