Crystallography Open Database

Information card for entry 4308131

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Structure parameters

Formula	C16 H29 Fe N5 O5
Calculated formula	C16 H29 Fe N5 O5
SMILES	[Fe]1234([OH]C)([OH]C)N5CC[NH]3CC[NH]4CCN1C(=O)c1[n]2c(C5=O)ccc1.OC
Title of publication	Iron(II) Complexes with Amide-Containing Macrocycles as Non-Heme Porphyrin Analogues
Authors of publication	Ivan V. Korendovych; Olga P. Kryatova; William M. Reiff; Elena V. Rybak-Akimova
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4197 - 4211
a	10.396 ± 0.003 Å
b	15.702 ± 0.004 Å
c	12.084 ± 0.003 Å
α	90°
β	106.979 ± 0.005°
γ	90°
Cell volume	1886.6 ± 0.9 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
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	0.095
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	0.882
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4308131.cif
179119	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/81.	4308131.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308131.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308131.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308131.cif