Crystallography Open Database

Information card for entry 1563991

Preview

Coordinates	1563991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 O4
Calculated formula	C17 H16 O4
SMILES	OC(=C\C(=O)c1ccc(OC)cc1)/c1ccc(OC)cc1
Title of publication	Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies
Authors of publication	Marandi, Farzin; Moeini, Keyvan; Alizadeh, Fereshteh; Mardani, Zahra; Quah, Ching Kheng; Loh, Wan-Sin; Woollins, J. Derek
Journal of publication	Inorganica Chimica Acta
Year of publication	2018
Journal volume	482
Pages of publication	717 - 725
a	4.1858 ± 0.0006 Å
b	10.2691 ± 0.0016 Å
c	32.589 ± 0.005 Å
α	90°
β	90.758 ± 0.003°
γ	90°
Cell volume	1400.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0865
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
267295 (current)	2021-07-06	cif/ Adding structures of 1563987, 1563988, 1563989, 1563990, 1563991 via cif-deposit CGI script.	1563991.cif