Crystallography Open Database

Information card for entry 4341315

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Structure parameters

Formula	C29 H28 Cl Fe N4 O6
Calculated formula	C29 H28 Cl Fe N4 O6
Title of publication	Speciation of Ferric Phenoxide Intermediates during the Reduction of Iron(III)-μ-Oxo Dimers by Hydroquinone.
Authors of publication	Kerber, William D.; Perez, Kaitlyn A.; Ren, Chuqiao; Siegler, Maxime A.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	21
Pages of publication	11507 - 11516
a	13.2646 ± 0.0002 Å
b	15.2234 ± 0.0003 Å
c	13.7942 ± 0.0003 Å
α	90°
β	90.4308 ± 0.0015°
γ	90°
Cell volume	2785.42 ± 0.09 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1604
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4341315.cif
179516	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/13.	4341315.cif
126976	2014-11-12	cif/ Updating files of 4341315 Original log message: Adding full bibliography for 4341315.cif.	4341315.cif
125505	2014-10-17	cif/ Adding structures of 4341315 via cif-deposit CGI script.	4341315.cif