Crystallography Open Database

Information card for entry 4115695

Preview

Coordinates	4115695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71.5 H107.5 Fe2 N6
Calculated formula	C71.5 H107.5 Fe2 N6
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	13.085 ± 0.001 Å
b	13.9206 ± 0.0011 Å
c	22.1213 ± 0.0018 Å
α	75.075 ± 0.001°
β	73.717 ± 0.001°
γ	68.526 ± 0.001°
Cell volume	3544.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1157
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.1799
Weighted residual factors for all reflections included in the refinement	0.1953
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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