Crystallography Open Database

Information card for entry 1563988

Preview

Coordinates	1563988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H30 Cd N2 O4
Calculated formula	C40 H30 Cd N2 O4
SMILES	[Cd]12([O]=C(c3ccccc3)C=C(O1)c1ccccc1)([n]1ccc(c3ccncc3)cc1)([O]=C(c1ccccc1)C=C(O2)c1ccccc1)[n]1ccc(c2cc[n]([Cd]34([O]=C(c5ccccc5)C=C(O3)c3ccccc3)[O]=C(c3ccccc3)C=C(O4)c3ccccc3)cc2)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	10.9938 ± 0.0009 Å
b	25.635 ± 0.003 Å
c	11.8497 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3339.6 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1563988.cif