Crystallography Open Database

Information card for entry 7063313

Preview

Coordinates	7063313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H37 Cl2 Co N3 S6
Calculated formula	C21 H35 Co N3 S6
Title of publication	Design, synthesis, and structural evaluation of metal complexes of azepane-1-carbodithioate for targeting human breast cancer: investigating cytotoxic activity against the MDA-MB-231 cell line
Authors of publication	Jaiswal, Shubham; Rai, Nilesh; Chandra, Suryansh; Verma, Ashish; Gautam, Vibhav; Adhikari, Manu; Singh, Sanjay; Bharty, M. K.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	30
Pages of publication	13589 - 13601
a	12.0012 ± 0.0012 Å
b	15.8404 ± 0.0016 Å
c	16.6915 ± 0.0016 Å
α	90°
β	91.005 ± 0.01°
γ	90°
Cell volume	3172.6 ± 0.5 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.0778
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1772
Goodness-of-fit parameter for all reflections included in the refinement	1.0836
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
293914 (current)	2024-08-05	cif/ Updating files of 7063310, 7063311, 7063312, 7063313 Original log message: Adding full bibliography for 7063310--7063313.cif.	7063313.cif
292718	2024-07-04	cif/ Adding structures of 7063310, 7063311, 7063312, 7063313 via cif-deposit CGI script.	7063313.cif