Crystallography Open Database

Information card for entry 4113093

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Structure parameters

Formula	C33 H43 Fe N7
Calculated formula	C33 H43 Fe N7
SMILES	[Fe]12([N]#N)([N]#N)[N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Preparation and Molecular and Electronic Structures of Iron(0) Dinitrogen and Silane Complexes and Their Application to Catalytic Hydrogenation and Hydrosilation
Authors of publication	Suzanne C. Bart; Emil Lobkovsky; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13794 - 13807
a	8.5667 ± 0.0011 Å
b	8.8933 ± 0.0011 Å
c	22.409 ± 0.003 Å
α	86.353 ± 0.003°
β	84.933 ± 0.003°
γ	70.398 ± 0.003°
Cell volume	1601 ± 0.4 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 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	0.1031
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113093.cif
178901	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 4/11/30.	4113093.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113093.cif
65513	2012-09-05	cif/ Adding structures of 4113093 via cif-deposit CGI script.	4113093.cif