Crystallography Open Database

Information card for entry 4115697

Preview

Coordinates	4115697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72.5 H111.5 Fe2 N6 Na2
Calculated formula	C72.5 H111.5 Fe2 N6 Na2
SMILES	[N](#[N][Fe]1[N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[Fe]1[N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C.C(CCC)CC.[Na+].[Na+]
Title of publication	Stepwise Reduction of Dinitrogen Bond Order by a Low-Coordinate Iron Complex
Authors of publication	Jeremy M. Smith; Rene J. Lachicotte; Karl A. Pittard; Thomas R. Cundari; Gudrun Lukat-Rodgers; Kenton R. Rodgers; Patrick L. Holland
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	9222 - 9223
a	12.7641 ± 0.0006 Å
b	12.8595 ± 0.0006 Å
c	24.2624 ± 0.0012 Å
α	88.468 ± 0.001°
β	89.189 ± 0.001°
γ	63.659 ± 0.001°
Cell volume	3567.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0674
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115697.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115697.cif
69418	2012-12-14	cif/ Adding structures of 4115697 via cif-deposit CGI script.	4115697.cif