Crystallography Open Database

Information card for entry 7063312

Preview

Coordinates	7063312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 Hg N S2
Calculated formula	C13 H17 Hg N S2
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	11.9602 ± 0.0003 Å
b	12.6535 ± 0.0004 Å
c	9.3035 ± 0.0002 Å
α	90°
β	92.787 ± 0.002°
γ	90°
Cell volume	1406.31 ± 0.06 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 K
Number of distinct elements	5
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	0.0311
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.0345
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
293914 (current)	2024-08-05	cif/ Updating files of 7063310, 7063311, 7063312, 7063313 Original log message: Adding full bibliography for 7063310--7063313.cif.	7063312.cif
292718	2024-07-04	cif/ Adding structures of 7063310, 7063311, 7063312, 7063313 via cif-deposit CGI script.	7063312.cif