Crystallography Open Database

Information card for entry 4315982

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Structure parameters

Common name	3
Formula	C39 H57 Fe N3
Calculated formula	C39 H57 Fe N3
SMILES	[Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)NC12CC3CC(CC(C1)C3)C2
Title of publication	Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation
Authors of publication	Ryan E. Cowley; Nathan J. DeYonker; Nathan A. Eckert; Thomas R. Cundari; Serena DeBeer; Eckhard Bill; Xavier Ottenwaelder; Christine Flaschenriem; Patrick L. Holland
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	6172 - 6187
a	10.9816 ± 0.0007 Å
b	13.1386 ± 0.0008 Å
c	25.7345 ± 0.0015 Å
α	90°
β	95.091 ± 0.001°
γ	90°
Cell volume	3698.4 ± 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	0.0835
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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