Crystallography Open Database

Information card for entry 4335603

Preview

Coordinates	4335603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 Fe2 N28 Na2 O10
Calculated formula	C32 H40 Fe2 N28 Na2 O10
SMILES	[Fe]1234([O]5[Na]67([O]1C(=N[N]4=C(c1[n]3c(C(=[N]2N=C5C(=[O][Na]23([O]4[Fe]589([O]2C(=N[N]9=C(c2[n]8c(C(=[N]5N=C4C(=[O]7)N)C)ccc2)C)C(=[O]3)N)(N=N#N)N=N#N)[O]=CN(C)C)N)C)ccc1)C)C(=[O]6)N)[O]=CN(C)C)(N=N#N)N=N#N
Title of publication	Structural, Spectroscopic, and Computational Characterization of the Azide Adduct of FeIII(2,6-diacetylpyridinebis(semioxamazide)), a Functional Analogue of Iron Superoxide Dismutase
Authors of publication	Craig T. Gutman; Ilia A. Guzei; Thomas C. Brunold
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8909 - 8918
a	9.672 ± 0.0009 Å
b	10.2084 ± 0.0009 Å
c	11.7514 ± 0.001 Å
α	101.746 ± 0.008°
β	90.285 ± 0.006°
γ	91.305 ± 0.006°
Cell volume	1135.64 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0256
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4335603.cif
101538	2014-02-14	cif/ Adding structures of 4335603 via cif-deposit CGI script.	4335603.cif