Crystallography Open Database

Information card for entry 1543441

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Structure parameters

Common name	mini-15021
Formula	C40 H56 Fe N2 O
Calculated formula	C40 H56 Fe N2 O
SMILES	[Fe]1(N(C(=C(C(=[N]1c1c(cccc1C)C)C)C)C)c1c(cccc1C)C)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Stepwise N–H bond formation from N2-derived iron nitride, imide and amide intermediates to ammonia
Authors of publication	MacLeod, K. Cory; McWilliams, Sean F.; Mercado, Brandon Q.; Holland, Patrick L.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	5736
a	10.9741 ± 0.0004 Å
b	21.744 ± 0.0008 Å
c	15.245 ± 0.0011 Å
α	90°
β	96.681 ± 0.007°
γ	90°
Cell volume	3613.1 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1016
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543441.cif
186326	2016-09-10	cif/ Updating files of 1543441, 1543442, 1543443, 1543444, 1543445, 1543446, 1543447 Original log message: Adding full bibliography for 1543441--1543447.cif.	1543441.cif
183502	2016-06-16	cif/ Adding structures of 1543441, 1543442, 1543443, 1543444, 1543445, 1543446, 1543447 via cif-deposit CGI script.	1543441.cif