Crystallography Open Database

Information card for entry 4308134

Preview

Coordinates	4308134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 Cl Fe N5 O3
Calculated formula	C14 H22 Cl Fe N5 O3
SMILES	[Fe]123(Cl)([n]4c5cccc4C(=O)N1CC[NH]2CC[NH]3CCNC5=O)[OH]C
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	8.6336 ± 0.0009 Å
b	13.7092 ± 0.0015 Å
c	14.7841 ± 0.0015 Å
α	90°
β	100.904 ± 0.002°
γ	90°
Cell volume	1718.2 ± 0.3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0329
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179119 (current)	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.	4308134.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308134.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308134.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308134.cif