Crystallography Open Database

Information card for entry 1546751

Preview

Coordinates	1546751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H70 B Br Fe N2 O2 P2
Calculated formula	C67 H70 B Br Fe N2 O2 P2
SMILES	Br[Fe]123([P](CC[NH]3[C@H]([C@@H]([NH]2c2ccccc2[P]1(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(CC)CC)C#[O].O1CCCC1.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	10.9864 ± 0.0004 Å
b	12.9194 ± 0.0004 Å
c	40.2053 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	5706.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1546751.cif