Crystallography Open Database

Information card for entry 1512766

Preview

Coordinates	1512766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 N3 O5 Zn
Calculated formula	C19 H19 N3 O5 Zn
SMILES	[Zn]1(OC(=[O]1)c1ccc(cc1)N)(OC(=O)c1ccc(cc1)N)([n]1ccccc1)[OH2]
Title of publication	Hydrolysis of 4-(4-oxopentan-2-ylideneamino)benzoic acid and in-situ formation of nickel(II), zinc(II) and cadmium(II) complexes of 4-aminobenzoic acid
Authors of publication	Nithi Phukan; Jubaraj B. Baruah
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	430 - 435
a	6.8027 ± 0.0004 Å
b	27.7694 ± 0.0017 Å
c	10.3788 ± 0.0006 Å
α	90°
β	96.079 ± 0.003°
γ	90°
Cell volume	1949.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176729 (current)	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 1.	1512766.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512766.cif
90851	2013-11-20	cif/ Adding structures of 1512766 via cif-deposit CGI script.	1512766.cif