Crystallography Open Database

Information card for entry 8103172

Preview

Coordinates	8103172.cif
External links	PubChem

Structure parameters

Formula	C20 H32 Fe N6 O12
Calculated formula	C20 H32 Fe N6 O12
Title of publication	Crystal structure of [diaquabis(4-carboxy-2-ethyl-1H- imidazole-5-carboxylato-?2N3,O4)iron(II)] — N,N-dimethylformamide (1:2), Fe(C7H7N2O4)2(H2O)2 · 2C3H7NO
Authors of publication	E-Yu Ji; Hai-Ling Chen
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	431
a	7.29 ± 0.0007 Å
b	8.9289 ± 0.0009 Å
c	12.0501 ± 0.00014 Å
α	69.578 ± 0.001°
β	78.015 ± 0.002°
γ	69.99 ± 0.001°
Cell volume	687.21 ± 0.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8103172.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103172.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103172.cif
29173	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103172 via cif-deposit CGI script.	8103172.cif