Crystallography Open Database

Information card for entry 8000147

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Structure parameters

Formula	C29 H39 Cl4 Fe2 N23 O26
Calculated formula	C29 H39 Cl4 Fe2 N23 O26
SMILES	[Fe]12345[n]6c[nH]cc6C=[N]1[N]1[Fe]67([n]8c(C=1)c[nH]c8)([N]([N]3=Cc1[n]2c[nH]c1)=Cc1[n]6c[nH]c1)[N]([N]5=Cc1[n]4c[nH]c1)=Cc1[n]7c[nH]c1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C
Title of publication	Spin States of Mono- and Dinuclear Iron(II) Complexes with Bis(imidazolylimine) Ligands
Authors of publication	Fujita, Kunihiro; Kawamoto, Ryohei; Tsubouchi, Ryohei; Sunatsuki, Yukinari; Kojima, Masaaki; Iijima, Seiichiro; Matsumoto, Naohide
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	10
Pages of publication	1284
a	16.0009 ± 0.001 Å
b	17.2727 ± 0.001 Å
c	19.8102 ± 0.0011 Å
α	90°
β	102.548 ± 0.0019°
γ	90°
Cell volume	5344.3 ± 0.5 Å³
Cell temperature	103.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71075 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.	8000147.cif
176466	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000147.cif
94294	2014-01-22	cif/ Adding structures of 8000147 via cif-deposit CGI script.	8000147.cif