Crystallography Open Database

Information card for entry 4110970

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Structure parameters

Formula	C39 H54 Fe N4
Calculated formula	C39 H54 Fe N4
SMILES	[Fe]12([N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C)[NH]1C[C@@H]2CC[C@@H]2C1
Title of publication	Iron-Catalyzed [2π + 2π] Cycloaddition of α,ω-Dienes: The Importance of Redox-Active Supporting Ligands
Authors of publication	Bouwkamp, Marco W.; Bowman, Amanda C.; Lobkovsky, Emil; Chirik, Paul J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Journal issue	41
Pages of publication	13340 - 13341
a	11.0307 ± 0.0018 Å
b	14.88 ± 0.003 Å
c	25.262 ± 0.006 Å
α	85.5 ± 0.008°
β	83.981 ± 0.009°
γ	70.737 ± 0.009°
Cell volume	3888.5 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0986
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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