Crystallography Open Database

Information card for entry 1549837

Preview

Coordinates	1549837.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	neisc36
Formula	C60 H78 Fe4 O6
Calculated formula	C60 H78 Fe4 O6
SMILES	[Fe]12345([Fe]678([Fe]91([Fe]26([O]1CCCC1)([c]14ccccc1)([c]17ccccc1)[c]19ccccc1)([O]1CCCC1)([c]15ccccc1)[c]18ccccc1)([O]1CCCC1)[c]13ccccc1)[O]1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Multinuclear Iron-Phenyl Species in Reactions of Simple Iron Salts and PhMgBr: Identification of Fe4(μ-Ph)6(THF)4 as a Key Reactive Species for Cross-Coupling
Authors of publication	Carpenter, Stephanie H.; Baker, Tessa M.; Munoz, Salvador; Brennessel, William W.; Neidig, Michael L.
Journal of publication	Chemical Science
Year of publication	2018
a	20.134 ± 0.008 Å
b	24.672 ± 0.009 Å
c	43.274 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	21496 ± 15 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	4
Space group number	70
Hermann-Mauguin space group symbol	F d d d
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.3772
Residual factor for significantly intense reflections	0.2483
Weighted residual factors for significantly intense reflections	0.4569
Weighted residual factors for all reflections included in the refinement	0.4911
Goodness-of-fit parameter for all reflections included in the refinement	1.949
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
210119 (current)	2018-08-25	cif/ Adding structures of 1549833, 1549834, 1549835, 1549836, 1549837, 1549838, 1549839, 1549840, 1549841 via cif-deposit CGI script.	1549837.cif