Crystallography Open Database

Information card for entry 4327612

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Structure parameters

Formula	C30 H38 Fe N4 O4
Calculated formula	C30 H38 Fe N4 O4
SMILES	C(=O)(C(C)(C)C)O[Fe]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)OC(=O)C(C)(C)C
Title of publication	Synthesis, Characterization, and Reactivity of Ferrous and Ferric Oxo/Peroxo Pivalate Complexes in Relation to Gif-Type Oxygenation of Substrates
Authors of publication	Remle Çelenligil-Çetin; Richard J. Staples; Pericles Stavropoulos
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5838 - 5846
a	9.0876 ± 0.0003 Å
b	17.2861 ± 0.0006 Å
c	19.05 ± 0.0007 Å
α	90°
β	99.866 ± 0.001°
γ	90°
Cell volume	2948.29 ± 0.18 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
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	0.0975
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4327612.cif
179379	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/76.	4327612.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327612.cif
61444	2012-07-04	cif/ Adding structures of 4327612 via cif-deposit CGI script.	4327612.cif