Crystallography Open Database

Information card for entry 4067231

Preview

Coordinates	4067231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 Br Cl2 Fe N2 O4
Calculated formula	C19 H21 Br Cl2 Fe N2 O4
SMILES	Br[Fe]12(c3c(cccc3C3=[N]2C(C)(C)CO3)C2=[N]1C(CO2)(C)C)(C#[O])C#[O].ClCCl
Title of publication	A Chiral Iron Complex Containing a Bis(oxazolinyl)phenyl Ligand: Preparation and Asymmetric Hydrosilylation of Ketones
Authors of publication	Hosokawa, Satomi; Ito, Jun-ichi; Nishiyama, Hisao
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	22
Pages of publication	5773
a	8.555 ± 0.002 Å
b	11.224 ± 0.003 Å
c	12.97 ± 0.003 Å
α	69.062 ± 0.005°
β	82.751 ± 0.005°
γ	69.821 ± 0.005°
Cell volume	1091.8 ± 0.5 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178563 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/72.	4067231.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067231.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067231.cif
34124	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067231 via cif-deposit CGI script.	4067231.cif