Crystallography Open Database

Information card for entry 4106318

Preview

Coordinates	4106318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H74 B Br Fe N2 O P2
Calculated formula	C59 H74 B Br Fe N2 O P2
SMILES	Br[Fe]123([P](CC=[N]2c2ccccc2[N]3=CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)C#[O].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Low-Valent Ene-Amido Iron Complexes for the Asymmetric Transfer Hydrogenation of Acetophenone without Base
Authors of publication	Paraskevi O. Lagaditis; Alan J. Lough; Robert H. Morris
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9662 - 9665
a	13.3469 ± 0.0006 Å
b	15.7707 ± 0.0008 Å
c	17.3778 ± 0.0009 Å
α	64.183 ± 0.0019°
β	72.743 ± 0.003°
γ	75.348 ± 0.003°
Cell volume	3111.8 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.143
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1497
Weighted residual factors for all reflections included in the refinement	0.172
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106318.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106318.cif
53117	2012-04-17	cif/ Adding structures of 4106318 via cif-deposit CGI script.	4106318.cif