Crystallography Open Database

Information card for entry 4302831

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Structure parameters

Formula	C22 H31 Cl2 Fe N10 O5
Calculated formula	C22 H31 Cl2 Fe N10 O5
SMILES	[Fe]1234([n]5c([nH]cc5C=[N]1CCc1[n]2c[nH]c1)C)[n]1c([nH]cc1C=[N]3CCc1[n]4c[nH]c1)C.[Cl-].Cl(=O)(=O)(=O)[O-].OCC
Title of publication	One-Step and Two-Step Spin-Crossover Iron(II) Complexes of ((2-Methylimidazol-4-yl)methylidene)histamine
Authors of publication	Tetsuya Sato; Koshiro Nishi; Seiichiro Iijima; Masaaki Kojima; Naohide Matsumoto
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	7211 - 7229
a	12.059 ± 0.005 Å
b	19.048 ± 0.009 Å
c	13.079 ± 0.005 Å
α	90°
β	95.132 ± 0.014°
γ	90°
Cell volume	2992 ± 2 Å³
Cell temperature	296.1 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 significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1
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
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.	4302831.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4302831.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302831.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302831.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302831.cif