Crystallography Open Database

Information card for entry 7044324

Preview

Coordinates	7044324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 Cl2 Fe N7 O9
Calculated formula	C29 H25 Cl2 Fe N7 O9
SMILES	N1(c2cccc3N(c4ccccc4)[N]4=Cc5[n]([Fe]64([n]4c(C=[N]16)cccc4)(OCl(=O)(=O)=O)([n]23)[OH2])cccc5)c1ccccc1.[O-]Cl(=O)(=O)=O
Title of publication	Design of synthetic superoxide dismutase mimetics: Seven-coordinate water soluble Manganese(II) and Iron(II) complexes and their superoxide dismutase like activity studies
Authors of publication	Ghosh, Kaushik; Singh, Ovender; Tyagi, Nidhi; Olmstead, Marilyn M.
Journal of publication	Dalton Trans.
Year of publication	2017
a	16.2831 ± 0.001 Å
b	8.1985 ± 0.0005 Å
c	24.479 ± 0.0014 Å
α	90°
β	101.909 ± 0.003°
γ	90°
Cell volume	3197.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
201293 (current)	2017-09-26	cif/ Adding structures of 7044323, 7044324 via cif-deposit CGI script.	7044324.cif