Crystallography Open Database

Information card for entry 4336427

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Structure parameters

Formula	C23 H25 F6 Fe N5 O6 S2
Calculated formula	C23 H25 F6 Fe N5 O6 S2
SMILES	c12cccc3[n]2[Fe]24([N](C1)(Cc1[n]2cccc1)C)[N](C3)(Cc1[n]4cccc1)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Coordination Equilibria Between Seven- and Five-coordinate Iron(II) Complexes
Authors of publication	Michaela Grau; Jason England; Rafael Torres Martin de Rosales; Henry S. Rzepa; Andrew J. P. White; George J. P. Britovsek
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11867 - 11874
a	22.4112 ± 0.0009 Å
b	10.5689 ± 0.0002 Å
c	15.0745 ± 0.0006 Å
α	90°
β	129.267 ± 0.006°
γ	90°
Cell volume	2764.4 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336427.cif
179467	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/64.	4336427.cif
102419	2014-02-20	cif/ Adding structures of 4336427 via cif-deposit CGI script.	4336427.cif