Crystallography Open Database

Information card for entry 1560211

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Structure parameters

Formula	C22 H45 Fe N4 O7
Calculated formula	C22 H45 Fe N4 O7
SMILES	[Fe]123(O)OC(C(=O)N2c2c(N3C(=O)C(O1)(C)C)cccc2)(C)C.[N+](C)(C)(C)C.O.[N+](C)(C)(C)C.O
Title of publication	Characterization and reactivity study of non-heme high-valent iron–hydroxo complexes
Authors of publication	Keshari, Kritika; Bera, Moumita; Velasco, Lucía; Munshi, Sandip; Gupta, Geetika; Moonshiram, Dooshaye; Paria, Sayantan
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	12
Pages of publication	4418 - 4424
a	13.571 ± 0.004 Å
b	11.046 ± 0.004 Å
c	19.406 ± 0.006 Å
α	90°
β	102.992 ± 0.011°
γ	90°
Cell volume	2834.6 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0949
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1908
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1560211.cif
263707	2021-04-05	cif/ Updating files of 1560211 Original log message: Adding full bibliography for 1560211.cif.	1560211.cif
261313	2021-01-30	cif/ Adding structures of 1560211 via cif-deposit CGI script.	1560211.cif