Crystallography Open Database

Information card for entry 4084846

Preview

Coordinates	4084846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H34 Br Cl2 D2 Fe N3 O P2
Calculated formula	C19 H34 Br Cl2 D2 Fe N3 O P2
Title of publication	Efficient Hydrogenation of Ketones and Aldehydes Catalyzed by Well-Defined Iron(II) PNP Pincer Complexes: Evidence for an Insertion Mechanism
Authors of publication	Gorgas, Nikolaus; Stöger, Berthold; Veiros, Luis F.; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	23
Pages of publication	6905
a	18.885 ± 0.003 Å
b	13.024 ± 0.002 Å
c	10.5229 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2588.2 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	9
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0323
Weighted residual factors for all reflections included in the refinement	0.0326
Goodness-of-fit parameter for significantly intense reflections	1.82
Goodness-of-fit parameter for all reflections included in the refinement	1.77
Diffraction radiation probe	x-ray
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4084846.cif
131497	2015-02-08	cif/ Updating files of 4084845, 4084846, 4084847, 4084848, 4084849, 4084850 Original log message: Adding full bibliography for 4084845--4084850.cif.	4084846.cif
127759	2014-11-21	cif/ Adding structures of 4084845, 4084846, 4084847, 4084848, 4084849, 4084850 via cif-deposit CGI script.	4084846.cif