Crystallography Open Database

Information card for entry 4132932

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Structure parameters

Formula	C22 H24 Cl2 Fe N6 O8
Calculated formula	C22 H24 Cl2 Fe N6 O8
Title of publication	Photoinduced O<sub>2</sub>-Dependent Stepwise Oxidative Deglycination of a Nonheme Iron(III) Complex.
Authors of publication	Wegeberg, Christina; Fernández-Alvarez, Víctor M; de Aguirre, Adiran; Frandsen, Cathrine; Browne, Wesley R.; Maseras, Feliu; McKenzie, Christine J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	43
Pages of publication	14150 - 14160
a	16.4682 ± 0.0014 Å
b	12.3313 ± 0.001 Å
c	12.8238 ± 0.001 Å
α	90°
β	92.629 ± 0.004°
γ	90°
Cell volume	2601.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0969
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132932.cif
242793	2019-11-26	cif/ Adding structures of 4132932 via cif-deposit CGI script.	4132932.cif