Crystallography Open Database

Information card for entry 4125206

Preview

Coordinates	4125206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H81 Fe3 N8
Calculated formula	C66 H81 Fe3 N8
SMILES	[Fe]12(N3[Fe]45([Fe]63(N4)[N](=C(C)C(=C(N6c3c(cccc3C)C)C)C)c3c(cccc3C)C)[N](=C(C)C(=C(N5c3c(cccc3C)C)C)C)c3c(cccc3C)C2)[N](=C(C)C(=C(N1c1c(cccc1C)C)C)C)c1c(cccc1C)C
Title of publication	Alkali-Controlled C-H Cleavage or N-C Bond Formation by N2-Derived Iron Nitrides and Imides.
Authors of publication	MacLeod, K. Cory; Menges, Fabian S.; McWilliams, Sean F.; Craig, Stephanie M.; Mercado, Brandon Q.; Johnson, Mark A.; Holland, Patrick L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	35
Pages of publication	11185 - 11191
a	11.7403 ± 0.0002 Å
b	13.7572 ± 0.0003 Å
c	21.6519 ± 0.0015 Å
α	97.973 ± 0.007°
β	92.876 ± 0.007°
γ	107.661 ± 0.008°
Cell volume	3284.2 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2022
Weighted residual factors for all reflections included in the refinement	0.2139
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187895 (current)	2016-11-06	cif/ Updating files of 4125204, 4125205, 4125206, 4125207, 4125208 Original log message: Adding full bibliography for 4125204--4125208.cif.	4125206.cif
186071	2016-08-30	cif/ Adding structures of 4125204, 4125205, 4125206, 4125207, 4125208 via cif-deposit CGI script.	4125206.cif