Crystallography Open Database

Information card for entry 4510986

Preview

Coordinates	4510986.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(2-hydroxyl-Pyridine)-N-oxide)-zinc-mono(1,10-Phenanthroline) hydrate
Formula	C22 H19.33333 N4 O5.66667 Zn
Calculated formula	C22 H19.3333 N4 O5.66667 Zn
SMILES	c12ccccn1=[O][Zn]13([n]4c5c6c(ccc5ccc4)ccc[n]16)([O]=n1c(cccc1)O3)O2.O.O
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	9.1837 ± 0.0018 Å
b	18.715 ± 0.004 Å
c	19.053 ± 0.004 Å
α	105.34 ± 0.03°
β	94.59 ± 0.03°
γ	98.05 ± 0.03°
Cell volume	3103.3 ± 1.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.121
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1845
Weighted residual factors for all reflections included in the refinement	0.2014
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4510986.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4510986.cif
114464	2014-05-24	cif/ Adding structures of 4510986 via cif-deposit CGI script.	4510986.cif