Crystallography Open Database

Information card for entry 4331588

Preview

Coordinates	4331588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H28 Cl2 N8 O8 Zn
Calculated formula	C44 H28 Cl2 N8 O8 Zn
SMILES	[Zn]1234([n]5ccccc5c5[n]1c1c(cc5)ccc5c1[n]2c(cc5)c1ncccc1)[n]1ccccc1c1[n]3c2c(cc1)ccc1c2[n]4c(cc1)c1ncccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Selectivity of the Highly Preorganized Tetradentate Ligand 2,9-Di(pyrid-2-yl)-1,10-phenanthroline for Metal Ions in Aqueous Solution, Including Lanthanide(III) Ions and the Uranyl(VI) Cation
Authors of publication	Ashley N. Carolan; Gregory M. Cockrell; Neil J. Williams; Gang Zhang; Donald G. VanDerveer; Hee-Seung Lee; Randolph P. Thummel; Robert D. Hancock
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	15 - 27
a	7.8346 ± 0.0016 Å
b	10.333 ± 0.002 Å
c	23.502 ± 0.005 Å
α	79.51 ± 0.03°
β	80.43 ± 0.03°
γ	76.1 ± 0.03°
Cell volume	1801 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
179418 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/15.	4331588.cif
97721	2014-01-29	cif/ Adding structures of 4331588 via cif-deposit CGI script.	4331588.cif