Crystallography Open Database

Information card for entry 1563871

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Coordinates	1563871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 Br2 N2 S2 Zn
Calculated formula	C26 H18 Br2 N2 S2 Zn
SMILES	Brc1ccc(C=[N]2[Zn]3(Sc4c2cccc4)Sc2ccccc2[N]3=Cc2ccc(Br)cc2)cc1
Title of publication	DNA-BSA interaction, cytotoxicity and molecular docking of mononuclear zinc complexes with reductively cleaved N2S2 Schiff base ligands
Authors of publication	Asadizadeh, Saeedeh; Amirnasr, Mehdi; Fadaei Tirani, Farzaneh; Mansouri, Alireza; Schenk, Kurt
Journal of publication	Inorganica Chimica Acta
Year of publication	2018
Journal volume	483
Pages of publication	310 - 320
a	13.2773 ± 0.0005 Å
b	13.6247 ± 0.0007 Å
c	14.428 ± 0.0006 Å
α	90°
β	111.985 ± 0.003°
γ	90°
Cell volume	2420.22 ± 0.19 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 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 all reflections	0.0803
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
266891 (current)	2021-07-02	cif/ Adding structures of 1563871 via cif-deposit CGI script.	1563871.cif