Crystallography Open Database

Information card for entry 1543443

Preview

Coordinates	1543443.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	spider-14106
Formula	C71 H95 Fe3 N8
Calculated formula	C71 H95 Fe3 N8
SMILES	N1([Fe]23([NH2][Fe]413[N](=C(C)C(=C(N4c1c(cccc1C)C)C)C)c1c(cccc1C)C)N(C(=C(C(=[N]2c1c(cccc1C)C)C)C)C)c1c(cccc1C)C)[Fe]1N(C(=C(C(=[N]1c1c(cccc1C)C)C)C)C)c1c(cccc1C)C.CCCCC
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	26.1506 ± 0.0018 Å
b	12.4838 ± 0.0002 Å
c	39.818 ± 0.004 Å
α	90°
β	90.725 ± 0.009°
γ	90°
Cell volume	12997.9 ± 1.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
186326 (current)	2016-09-10	cif/ Updating files of 1543441, 1543442, 1543443, 1543444, 1543445, 1543446, 1543447 Original log message: Adding full bibliography for 1543441--1543447.cif.	1543443.cif
183502	2016-06-16	cif/ Adding structures of 1543441, 1543442, 1543443, 1543444, 1543445, 1543446, 1543447 via cif-deposit CGI script.	1543443.cif