Crystallography Open Database

Information card for entry 7062489

Preview

Coordinates	7062489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 N2 O2 S
Calculated formula	C21 H16 N2 O2 S
SMILES	s1c2c(nc1c1c(/N=C/c3cc(OC)ccc3O)cccc1)cccc2
Title of publication	Novel Pd(ii) pincer complexes bearing salicylaldimine-based benzothiazole derivatives: synthesis, structural characterization, DNA/BSA binding, and biological evaluation
Authors of publication	Wongsuwan, Sutthida; Chatwichien, Jaruwan; Sirisaksoontorn, Weekit; Chainok, Kittipong; Songsasen, Apisit; Chotima, Ratanon
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	22
Pages of publication	10624 - 10637
a	10.779 ± 0.004 Å
b	12.613 ± 0.004 Å
c	13.596 ± 0.004 Å
α	90°
β	110.29 ± 0.013°
γ	90°
Cell volume	1733.8 ± 1 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0503
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284937 (current)	2023-07-05	cif/ Updating files of 7062488, 7062489, 7062490, 7062491, 7062492, 7062493 Original log message: Adding full bibliography for 7062488--7062493.cif.	7062489.cif
283886	2023-05-19	cif/ Adding structures of 7062488, 7062489, 7062490, 7062491, 7062492, 7062493 via cif-deposit CGI script.	7062489.cif