Crystallography Open Database

Information card for entry 4129254

Preview

Coordinates	4129254.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	neima06
Formula	C75 H109 Br Fe O P2
Calculated formula	C75 H109 Br Fe O P2
SMILES	[Fe]1(Br)([P](c2ccccc2[P]1(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1c(cc(cc1C)C)C.CCOCC
Title of publication	A combined Mössbauer, magnetic circular dichroism, and density functional theory approach for iron cross-coupling catalysis: electronic structure, in situ formation, and reactivity of iron-mesityl-bisphosphines.
Authors of publication	Daifuku, Stephanie L.; Al-Afyouni, Malik H; Snyder, Benjamin E. R.; Kneebone, Jared L.; Neidig, Michael L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	25
Pages of publication	9132 - 9143
a	17.219 ± 0.004 Å
b	23.733 ± 0.005 Å
c	19.346 ± 0.004 Å
α	90°
β	113.739 ± 0.004°
γ	90°
Cell volume	7237 ± 3 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	6
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	0.1236
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
240022 (current)	2019-11-25	cif/ Adding structures of 4129254 via cif-deposit CGI script.	4129254.cif