Crystallography Open Database

Information card for entry 4114534

Preview

Coordinates	4114534.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holjs71
Formula	C44 H67 Fe N3
Calculated formula	C44 H67 Fe N3
SMILES	[FeH]1([N](=C(C(C)(C)C)C=C(N1c1c(C(C)C)cccc1C(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccc(C(C)(C)C)cc1
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	12.4878 ± 0.0007 Å
b	18.2203 ± 0.0011 Å
c	19.649 ± 0.0011 Å
α	90°
β	107.997 ± 0.001°
γ	90°
Cell volume	4252 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4114534.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114534.cif
67862	2012-10-05	cif/ Adding structures of 4114534 via cif-deposit CGI script.	4114534.cif