Crystallography Open Database

Information card for entry 7238992

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Structure parameters

Formula	C17 H14 N4 S
Calculated formula	C17 H14 N4 S
Title of publication	Synthesis, crystal structure and bio-macromolecular interaction studies of pyridine-based thiosemicarbazone and its Ni(ii) and Cu(ii) complexes
Authors of publication	Basu, Arghya; Thiyagarajan, Durairaj; Kar, Chirantan; Ramesh, Aiyagari; Das, Gopal
Journal of publication	RSC Advances
Year of publication	2013
Journal volume	3
Journal issue	33
Pages of publication	14088
a	9.5334 ± 0.0004 Å
b	6.4275 ± 0.0002 Å
c	13.057 ± 0.0005 Å
α	90°
β	108.293 ± 0.002°
γ	90°
Cell volume	759.65 ± 0.05 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	0.909
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7238992.cif
244501	2019-11-28	cif/ Adding structures of 7238992, 7238993, 7238994 via cif-deposit CGI script.	7238992.cif