Crystallography Open Database

Information card for entry 2021875

2021874 << 2021875 >> 2021876

Preview

Coordinates	2021875.cif
Original IUCr paper	HTML

Structure parameters

Formula	C40 H26 Cl4 F6 N6 O6 S2 Zn
Calculated formula	C40 H26 Cl4 F6 N6 O6 S2 Zn
SMILES	[Zn]1234([n]5c(C=[N]1c1ccc(Cl)cc1)cccc5C=[N]2c1ccc(Cl)cc1)[n]1c(C=[N]3c2ccc(Cl)cc2)cccc1C=[N]4c1ccc(Cl)cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine ZnIIcomplexes
Authors of publication	Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2013
Journal volume	69
Journal issue	1
Pages of publication	43
a	10.2008 ± 0.0006 Å
b	10.279 ± 0.0007 Å
c	21.6355 ± 0.0014 Å
α	93.942 ± 0.005°
β	91.113 ± 0.005°
γ	90.349 ± 0.005°
Cell volume	2262.7 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1703
Residual factor for significantly intense reflections	0.1104
Weighted residual factors for all reflections	0.1043
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	0.9796
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
246063 (current)	2019-12-26	cif/ Adding structures of 2021874, 2021875, 2021876, 2021877 via cif-deposit CGI script.	2021875.cif