Crystallography Open Database

Information card for entry 4308135

Preview

Coordinates	4308135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H52 Fe2 N16 O5
Calculated formula	C38 H52 Fe2 N16 O5
SMILES	[Fe]1234([n]5c6cccc5C(=O)N1CC[NH]2CC[NH]3CCN4C6=O)(O[Fe]1234([n]5c6cccc5C(=O)N1CC[NH]2CC[NH]3CCN4C6=O)[n]1cn(cc1)C)[n]1cn(cc1)C.N#CC.N#CC
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	11.73 ± 0.002 Å
b	13.834 ± 0.003 Å
c	25.885 ± 0.005 Å
α	90°
β	95.722 ± 0.005°
γ	90°
Cell volume	4179.5 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1855
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.2241
Weighted residual factors for all reflections included in the refinement	0.2809
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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.	4308135.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308135.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308135.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308135.cif