Crystallography Open Database

Information card for entry 7059664

Preview

Coordinates	7059664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 N4 O2 S2 V
Calculated formula	C23 H18 N4 O2 S2 V
SMILES	[V]123(=O)(SC(=N[N]1=Cc1c4ccccc4ccc1O2)SC)[n]1ccccc1c1cccc[n]31
Title of publication	Synthesis, structure and characterization of new dithiocarbazate-based mixed ligand oxidovanadium(iv) complexes: DNA/HSA interaction, cytotoxic activity and DFT studies
Authors of publication	Banerjee, Atanu; Mohanty, Monalisa; Lima, Sudhir; Samanta, Rajib; Garribba, Eugenio; Sasamori, Takahiro; Dinda, Rupam
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	26
Pages of publication	10946 - 10963
a	12.079 ± 0.0002 Å
b	9.1906 ± 0.0001 Å
c	20.2738 ± 0.0003 Å
α	90°
β	104.359 ± 0.001°
γ	90°
Cell volume	2180.35 ± 0.05 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
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	0.0946
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.1997
Weighted residual factors for all reflections included in the refinement	0.2076
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257722 (current)	2020-10-06	cif/ Updating files of 7059663, 7059664, 7059665 Original log message: Adding full bibliography for 7059663--7059665.cif.	7059664.cif
255068	2020-08-06	cif/ Updating files of 7059663, 7059664, 7059665 Original log message: Adding full bibliography for 7059663--7059665.cif.	7059664.cif
252538	2020-06-02	cif/ Adding structures of 7059663, 7059664, 7059665 via cif-deposit CGI script.	7059664.cif