Crystallography Open Database

Information card for entry 7059663

Preview

Coordinates	7059663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 N4 O2 S2 V
Calculated formula	C25 H18 N4 O2 S2 V
SMILES	[V]123(=O)(SC(=N[N]1=Cc1c4ccccc4ccc1O2)SC)[n]1cccc2ccc4ccc[n]3c4c12
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	9.1494 ± 0.0003 Å
b	14.5713 ± 0.0005 Å
c	16.5995 ± 0.0006 Å
α	90°
β	98.7354 ± 0.0015°
γ	90°
Cell volume	2187.35 ± 0.13 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1381
Residual factor for significantly intense reflections	0.1104
Weighted residual factors for significantly intense reflections	0.1974
Weighted residual factors for all reflections included in the refinement	0.2096
Goodness-of-fit parameter for all reflections included in the refinement	1.372
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.	7059663.cif
255068	2020-08-06	cif/ Updating files of 7059663, 7059664, 7059665 Original log message: Adding full bibliography for 7059663--7059665.cif.	7059663.cif
252538	2020-06-02	cif/ Adding structures of 7059663, 7059664, 7059665 via cif-deposit CGI script.	7059663.cif