Crystallography Open Database

Information card for entry 7227226

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Structure parameters

Formula	C22 H17 Cl N4 O2 S
Calculated formula	C22 H17 Cl N4 O2 S
SMILES	c1ccccc1N1C(=O)/C(C(=N1)C)=C(/c1ccc(cc1)Cl)NNC(=O)c1cccs1
Title of publication	Cadmium(II) complexes with 4-acyl pyrazolone derivative and co-ligands: crystal structure and antitumor activity
Authors of publication	Luo, Hua-Ying; Li, Jin-Yu; Li, Yue; Zhang, Li; Li, Jin-Yao; jia, dianzeng; Xu, Guan-Cheng
Journal of publication	RSC Adv.
Year of publication	2016
a	11.1799 ± 0.0011 Å
b	22.336 ± 0.002 Å
c	8.894 ± 0.0009 Å
α	90°
β	112.803 ± 0.002°
γ	90°
Cell volume	2047.4 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0369
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227226.cif
188835	2016-12-02	cif/ Adding structures of 7227226, 7227227, 7227228, 7227229 via cif-deposit CGI script.	7227226.cif