Crystallography Open Database

Information card for entry 8102520

Preview

Coordinates	8102520.cif

Structure parameters

Formula	C19 H21 Cl N2 O6 Zn
Calculated formula	C19 H21 Cl N2 O6 Zn
SMILES	[Zn]12(Cl)([n]3c(c4[n]1cccc4)cccc3)[O]=C(O2)/C=C/c1ccc(O)cc1.O.O.O
Title of publication	Crystal structure of (4-hydroxylcinnamato-O,O')-chloro-(1,10-phenanthroline-N,N')zinc(II) trihydrate, Zn(C9H7O3)(C10H8N2)Cl · 3H2O
Authors of publication	Ling Chen
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	565
a	10.2734 ± 0.0002 Å
b	18.2611 ± 0.0003 Å
c	15.0282 ± 0.0002 Å
α	90°
β	132.946 ± 0.001°
γ	90°
Cell volume	2063.75 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8102520.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102520.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102520.cif
13259	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102520 via cif-deposit CGI script.	8102520.cif