Crystallography Open Database

Information card for entry 1549833

Preview

Coordinates	1549833.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	neisc35
Formula	C71 H102 Fe4 O6
Calculated formula	C71 H102 Fe4 O6
SMILES	[Fe]12345([O]6CCCC6)[c]6([Fe]7893([O]3CCCC3)[Fe]34([O]4CCCC4)([Fe]75([O]4CCCC4)([c]42ccc(cc4)C)([c]28ccc(cc2)C)[c]23ccc(cc2)C)([c]21ccc(cc2)C)[c]19ccc(cc1)C)ccc(cc6)C.O1CCCC1.O1CCCC1.CCCCC
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	12.2994 ± 0.0011 Å
b	22.698 ± 0.002 Å
c	23.587 ± 0.002 Å
α	90°
β	99.188 ± 0.0019°
γ	90°
Cell volume	6500.3 ± 1 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1549833.cif