Crystallography Open Database

Information card for entry 2021876

2021875 << 2021876 >> 2021877

Preview

Coordinates	2021876.cif
Original IUCr paper	HTML

Structure parameters

Formula	C40 H26 Br4 F6 N6 O6 S2 Zn
Calculated formula	C40 H26 Br4 F6 N6 O6 S2 Zn
SMILES	[Zn]1234([n]5c(C=[N]1c1ccc(Br)cc1)cccc5C=[N]2c1ccc(Br)cc1)[n]1c(C=[N]3c2ccc(Br)cc2)cccc1C=[N]4c1ccc(Br)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	10.2631 ± 0.0006 Å
b	10.4481 ± 0.0008 Å
c	22.1315 ± 0.0017 Å
α	83.959 ± 0.006°
β	88.508 ± 0.005°
γ	89.483 ± 0.005°
Cell volume	2359.1 ± 0.3 Å³
Cell temperature	175 K
Ambient diffraction temperature	175 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	0.1905
Residual factor for significantly intense reflections	0.0919
Weighted residual factors for all reflections	0.1402
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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.	2021876.cif