Crystallography Open Database

Information card for entry 4120515

4120514 << 4120515 >> 4120516

Preview

Coordinates	4120515.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[CP3FeN2][K(Et2O)3]
Formula	C49 H84 Fe K N2 O3 P3
Calculated formula	C49 H84 Fe K N2 O3 P3
SMILES	[Fe]123([P](c4c(C3(c3c([P]2(C(C)C)C(C)C)cccc3)c2ccccc2[P]1(C(C)C)C(C)C)cccc4)(C(C)C)C(C)C)[N]#[N][K]([O](CC)CC)([O](CC)CC)[O](CC)CC
Title of publication	Catalytic Reduction of N2 to NH3 by an Fe-N2 Complex Featuring a C-Atom Anchor.
Authors of publication	Creutz, Sidney E.; Peters, Jonas C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	3
Pages of publication	1105 - 1115
a	10.9229 ± 0.0004 Å
b	26.9376 ± 0.001 Å
c	17.6054 ± 0.0007 Å
α	90°
β	94.663 ± 0.002°
γ	90°
Cell volume	5163 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
178982 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/05.	4120515.cif
106543	2014-03-15	cif/ Adding structures of 4120512, 4120513, 4120514, 4120515, 4120516, 4120517 via cif-deposit CGI script.	4120515.cif