Crystallography Open Database

Information card for entry 1564470

Preview

Coordinates	1564470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H46 N4 O14 S2 Zn
Calculated formula	C34 H46 N4 O14 S2 Zn
SMILES	C1(c2cc(S(=O)(=O)N)c(c(NCCCC)c2)Oc2ccccc2)=[O][Zn]2([OH2])([OH2])([O]=C(c3cc(S(=O)(=O)N)c(c(NCCCC)c3)Oc3ccccc3)O2)O1.O.O
Title of publication	Photoluminescence and in vitro cytotoxicity analysis in a novel mononuclear Zn(II) coordination compound based on bumetanide
Authors of publication	García-García, Amalia; Echenique-Errandonea, Estitxu; Cepeda, Javier; Choquesillo-Lazarte, Duane; Seco, José M.; Salinas-Castillo, Alfonso; Sánchez-Moreno, Manuel; Méndez-Arriaga, José M.; Rodríguez-Diéguez, Antonio
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	509
Pages of publication	119708
a	20.4487 ± 0.001 Å
b	5.2605 ± 0.0003 Å
c	18.3325 ± 0.0009 Å
α	90°
β	96.546 ± 0.002°
γ	90°
Cell volume	1959.18 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.1811
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268314 (current)	2021-08-31	cif/ Adding structures of 1564470 via cif-deposit CGI script.	1564470.cif