Crystallography Open Database

Information card for entry 7061249

Preview

Coordinates	7061249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H34 N4 O P2 Pd S
Calculated formula	C40 H34 N4 O P2 Pd S
SMILES	[Pd]1(Nn2c(S1)nnc(c2=O)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	In vitro cytotoxicity and antibacterial activity of [Pd(AMTTO)(PPh3)2]: a novel promising palladium(ii) complex
Authors of publication	Goudarzi, Atousa; Ghassemzadeh, Mitra; Saeidifar, Maryam; Aghapoor, Kioumars; Mohsenzadeh, Farshid; Neumüller, Bernhard
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	6
Pages of publication	3026 - 3034
a	10.087 ± 0.001 Å
b	19.325 ± 0.001 Å
c	18.562 ± 0.001 Å
α	90°
β	93.06 ± 0.01°
γ	90°
Cell volume	3613.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0316
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7061249.cif
272264	2022-01-27	cif/ Adding structures of 7061249 via cif-deposit CGI script.	7061249.cif