Crystallography Open Database

Information card for entry 4347174

Preview

Coordinates	4347174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H82 Fe2 N6 Na2
Calculated formula	C58 H82 Fe2 N6 Na2
SMILES	[Na+].[Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[N]#[N][Fe]1N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.[Na+]
Title of publication	Alkali Metal Variation and Twisting of the FeNNFe Core in Bridging Diiron Dinitrogen Complexes.
Authors of publication	McWilliams, Sean F.; Rodgers, Kenton R.; Lukat-Rodgers, Gudrun; Mercado, Brandon Q.; Grubel, Katarzyna; Holland, Patrick L.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	6
Pages of publication	2960 - 2968
a	11.5403 ± 0.0002 Å
b	13.3443 ± 0.0002 Å
c	18.4371 ± 0.0013 Å
α	87.308 ± 0.006°
β	88.635 ± 0.006°
γ	86.24 ± 0.006°
Cell volume	2829.4 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
232204 (current)	2019-11-23	cif/ Adding structures of 4347174, 4347175, 4347176 via cif-deposit CGI script.	4347174.cif