Crystallography Open Database

Information card for entry 4118356

Preview

Coordinates	4118356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H62 B Br Fe N2 O P2
Calculated formula	C67 H62 B Br Fe N2 O P2
Title of publication	The Mechanism of Efficient Asymmetric Transfer Hydrogenation of Acetophenone Using an Iron(II) Complex Containing an (S,S)-Ph2PCH2CH=NCHPhCHPhN=CHCH2PPh2 Ligand: Partial Ligand Reduction Is the Key
Authors of publication	Alexandre A. Mikhailine; Mazharul I. Maishan; Alan J. Lough; Robert H. Morris
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	12266 - 12280
a	17.2639 ± 0.0003 Å
b	16.1292 ± 0.0003 Å
c	20.9014 ± 0.0004 Å
α	90°
β	93.522 ± 0.009°
γ	90°
Cell volume	5809.06 ± 0.19 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1272
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1626
Weighted residual factors for all reflections included in the refinement	0.1802
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178954 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83.	4118356.cif
75881	2013-03-13	cif/ Adding structures of 4118356 via cif-deposit CGI script.	4118356.cif