Crystallography Open Database

Information card for entry 1549839

Preview

Coordinates	1549839.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	neisc52
Formula	C52 H56 F6 Fe4 O4
Calculated formula	C52 H55.498 F6 Fe4 O4
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	15.5897 ± 0.0004 Å
b	15.5897 ± 0.0004 Å
c	45.3118 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	11012.5 ± 0.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	141
Hermann-Mauguin space group symbol	I 41/a m d
Hall space group symbol	-I 4bd 2
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1906
Weighted residual factors for all reflections included in the refinement	0.2041
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1549839.cif