Crystallography Open Database

Information card for entry 1549834

Preview

Coordinates	1549834.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	neisc29
Formula	C76 H114 Br2 F4 Fe2 Mg2 O14.5
Calculated formula	C76 H114 Br2 F4 Fe2 Mg2 O14.5
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	12.3417 ± 0.0009 Å
b	15.4069 ± 0.0011 Å
c	21.5668 ± 0.0015 Å
α	100.062 ± 0.0015°
β	99.279 ± 0.0016°
γ	94.4973 ± 0.0016°
Cell volume	3960.9 ± 0.5 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1056
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	1549834.cif