Crystallography Open Database

Information card for entry 1546750

Preview

Coordinates	1546750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H60 B Br Fe N2 O P2
Calculated formula	C71 H60 B Br Fe N2 O P2
SMILES	[Fe]123(Br)([NH]([C@H]([C@@H]([N]1=CC[P]3(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(cccc1)[P]2(c1ccccc1)c1ccccc1)C#[O].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	From imine to amine: an unexpected left turn. Cis-β iron(ii) PNNP′ precatalysts for the asymmetric transfer hydrogenation of acetophenone
Authors of publication	Demmans, Karl Z.; Seo, Chris S. G.; Lough, Alan J.; Morris, Robert H.
Journal of publication	Chem. Sci.
Year of publication	2017
a	11.301 ± 0.002 Å
b	14.448 ± 0.003 Å
c	19.278 ± 0.004 Å
α	110.941 ± 0.005°
β	97.709 ± 0.006°
γ	101.33 ± 0.005°
Cell volume	2809.8 ± 1 Å³
Cell temperature	151 ± 2 K
Ambient diffraction temperature	151 ± 2 K
Number of distinct elements	8
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.134
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
199476 (current)	2017-08-03	cif/ Adding structures of 1546749, 1546750, 1546751 via cif-deposit CGI script.	1546750.cif