Crystallography Open Database

Information card for entry 4125205

Preview

Coordinates	4125205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H94 Fe3 N8 O
Calculated formula	C71 H94 Fe3 N8 O
SMILES	[Fe]1(N(C(=C(C(=[N]1c1c(cccc1C)C)C)C)C)c1c(cccc1C)C)N1[Fe]23([Fe]41(N2C)N(C(=C(C(=[N]4c1c(cccc1C)C)C)C)C)c1c(cccc1C)C)N(C(=C(C(=[N]3c1c(cccc1C)C)C)C)C)c1c(cccc1C)C.O(CC)CC
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	13.6536 ± 0.001 Å
b	18.9103 ± 0.0013 Å
c	25.4722 ± 0.0018 Å
α	90°
β	101.305 ± 0.003°
γ	90°
Cell volume	6449.2 ± 0.8 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
187895 (current)	2016-11-06	cif/ Updating files of 4125204, 4125205, 4125206, 4125207, 4125208 Original log message: Adding full bibliography for 4125204--4125208.cif.	4125205.cif
186071	2016-08-30	cif/ Adding structures of 4125204, 4125205, 4125206, 4125207, 4125208 via cif-deposit CGI script.	4125205.cif