Crystallography Open Database

Information card for entry 4510987

Preview

Coordinates	4510987.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(2-hydroxyl-pyridine-n-oxide)Zinc-2,2'-bipyridine
Formula	C20 H16 N4 O4 Zn
Calculated formula	C20 H16 N4 O4 Zn
SMILES	c12ccccn1=[O][Zn]13([n]4c(c5cccc[n]15)cccc4)(Oc1ccccn1=[O]3)O2
Title of publication	Modifying Lipophilicities of Zn(II) Coordination Species by Introduction of Ancillary Ligands: A Supramolecular Chemistry Approach
Authors of publication	Ma, Zhenbo; Hopson, Russell; Cai, Chen; Han, Shuangbing; Moulton, Brian
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	5
Pages of publication	2376
a	9.5912 ± 0.0019 Å
b	15.983 ± 0.003 Å
c	24.334 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3730.3 ± 1.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
179656 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09.	4510987.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4510987.cif
114465	2014-05-24	cif/ Adding structures of 4510987 via cif-deposit CGI script.	4510987.cif