Crystallography Open Database

Information card for entry 4335495

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Structure parameters

Formula	C52 H104 Fe Li N4 O8
Calculated formula	C52 H104 Fe Li N4 O8
SMILES	N(=C(C(C)(C)C)C(C)(C)C)[Fe](N=C(C(C)(C)C)C(C)(C)C)(N=C(C(C)(C)C)C(C)(C)C)N=C(C(C)(C)C)C(C)(C)C.[Li]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1
Title of publication	Reactivity and Mössbauer Spectroscopic Characterization of an Fe(IV) Ketimide Complex and Reinvestigation of an Fe(IV) Norbornyl Complex
Authors of publication	Richard A. Lewis; Danil E. Smiles; Jonathan M. Darmon; S. Chantal E. Stieber; Guang Wu; Trevor W. Hayton
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8218 - 8227
a	19.26 ± 0.006 Å
b	19.428 ± 0.006 Å
c	16.84 ± 0.006 Å
α	90°
β	108.316 ± 0.006°
γ	90°
Cell volume	5982 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.1017
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1882
Weighted residual factors for all reflections included in the refinement	0.2
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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.	4335495.cif
179457	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 4/33/54.	4335495.cif
101425	2014-02-13	cif/ Adding structures of 4335495 via cif-deposit CGI script.	4335495.cif