Crystallography Open Database

Information card for entry 4114535

Preview

Coordinates	4114535.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holjs58
Formula	C41 H64 Fe N2
Calculated formula	C41 H64 Fe N2
SMILES	[Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)/C(=C/CC)CC
Title of publication	NN Bond Cleavage by a Low-Coordinate Iron(II) Hydride Complex
Authors of publication	Jeremy M. Smith; Rene J. Lachicotte; Patrick L. Holland
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15752 - 15753
a	9.9128 ± 0.0007 Å
b	12.612 ± 0.0009 Å
c	16.8887 ± 0.0012 Å
α	96.477 ± 0.001°
β	96.767 ± 0.001°
γ	112.794 ± 0.001°
Cell volume	1903.8 ± 0.2 Å³
Cell temperature	193 ± 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	0.0811
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
178916 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/45.	4114535.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114535.cif
67863	2012-10-05	cif/ Adding structures of 4114535 via cif-deposit CGI script.	4114535.cif