Crystallography Open Database

Information card for entry 4119017

4119016 << 4119017 >> 4119018

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Structure parameters

Common name	L(Me)Fe(tBupy)2
Formula	C47 H67 Fe N4
Calculated formula	C47 H67 Fe N4
SMILES	[Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)([n]1ccc(cc1)C(C)(C)C)[n]1ccc(cc1)C(C)(C)C
Title of publication	Reversible C-C Bond Formation between Redox-Active Pyridine Ligands in Iron Complexes
Authors of publication	Thomas R. Dugan; Eckhard Bill; K. Cory MacLeod; Gemma J. Christian; Ryan E. Cowley; William W. Brennessel; Shengfa Ye; Frank Neese; Patrick L. Holland
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	20352 - 20364
a	14.552 ± 0.004 Å
b	17.226 ± 0.005 Å
c	22.142 ± 0.006 Å
α	87.924 ± 0.005°
β	73.64 ± 0.005°
γ	77.2 ± 0.005°
Cell volume	5191 ± 3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.1718
Residual factor for significantly intense reflections	0.0946
Weighted residual factors for significantly intense reflections	0.2333
Weighted residual factors for all reflections included in the refinement	0.2683
Goodness-of-fit parameter for all reflections included in the refinement	0.94
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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