Crystallography Open Database

Information card for entry 7062488

Preview

Coordinates	7062488.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ABPT-CH3
Formula	C21 H16 N2 O S
Calculated formula	C21 H16 N2 O S
SMILES	s1c2c(nc1c1c(/N=C/c3c(O)ccc(c3)C)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	13.5754 ± 0.0008 Å
b	12.9309 ± 0.0007 Å
c	19.9574 ± 0.0011 Å
α	90°
β	101.121 ± 0.002°
γ	90°
Cell volume	3437.6 ± 0.3 Å³
Cell temperature	0 K
Ambient diffraction temperature	0 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.3047
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
295862 (current)	2024-11-09	cif/7: Fixing Z values and formulae	7062488.cif
284937	2023-07-05	cif/ Updating files of 7062488, 7062489, 7062490, 7062491, 7062492, 7062493 Original log message: Adding full bibliography for 7062488--7062493.cif.	7062488.cif
283886	2023-05-19	cif/ Adding structures of 7062488, 7062489, 7062490, 7062491, 7062492, 7062493 via cif-deposit CGI script.	7062488.cif