Crystallography Open Database

Information card for entry 7219947

7219946 << 7219947 >> 7219948

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Coordinates	7219947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Fe N9 O3 S2
Calculated formula	C14 H14 Fe N9 O3 S2
SMILES	S1[Fe]234(SC(=N[N]2=Cc2[n]3cccc2)N)[n]2ccccc2C=[N]4N=C1N.O=N(=O)[O-]
Title of publication	Significant photocytotoxic effect of an iron(III) complex of a Schiff base ligand derived from vitamin B6 and thiosemicarbazide in visible light
Authors of publication	Hussain, Akhtar; Sarkar, Tukki; Banerjee, Samya
Journal of publication	RSC Adv.
Year of publication	2015
a	8.5486 ± 0.001 Å
b	9.3634 ± 0.0011 Å
c	12.5188 ± 0.0014 Å
α	102.762 ± 0.004°
β	101.769 ± 0.004°
γ	91.573 ± 0.004°
Cell volume	953.99 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.187
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
180530 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/99.	7219947.cif
134145	2015-03-19	cif/ Adding structures of 7219947, 7219948 via cif-deposit CGI script.	7219947.cif