Crystallography Open Database

Information card for entry 4118126

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Structure parameters

Formula	C74.5 H69 Fe O P4
Calculated formula	C74.5 H69 Fe O P4
SMILES	[Fe]12([P](c3ccccc3)(c3ccccc3)c3c([P]1(c1ccccc1)c1ccccc1)cccc3)([P](c1ccccc1)(c1ccccc1)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)c1ccc(cc1)C.O(CC)CC.c1(ccccc1)C
Title of publication	Iron(I) in Negishi Cross-Coupling Reactions
Authors of publication	Christopher J. Adams; Robin B. Bedford; Emma Carter; Nicholas J. Gower; Mairi F. Haddow; Jeremy N. Harvey; Michael Huwe; M. Ángeles Cartes; Stephen M. Mansell; Carla Mendoza; Damien M. Murphy; Emily C. Neeve; Joshua Nunn
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10333 - 10336
a	13.4958 ± 0.0011 Å
b	14.3753 ± 0.0012 Å
c	17.9042 ± 0.0017 Å
α	71.056 ± 0.003°
β	75.038 ± 0.003°
γ	67.531 ± 0.003°
Cell volume	3000 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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