Crystallography Open Database

Information card for entry 1506664

Preview

Coordinates	1506664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 Fe N2 O
Calculated formula	C34 H32 Fe N2 O
SMILES	[Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)C(O)(c1ccccc1)c1ccccc1)C1N(C)[C@H]([C@@H](N=1)c1ccccc1)C)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Preparation and diastereoselective ortho-metalation of chiral ferrocenyl imidazolines: remarkable influence of LDA as metalation additive.
Authors of publication	Peters, René; Fischer, Daniel F.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	19
Pages of publication	4137 - 4140
a	7.247 ± 0.0002 Å
b	20.1918 ± 0.0007 Å
c	9.791 ± 0.0004 Å
α	90°
β	104.179 ± 0.002°
γ	90°
Cell volume	1389.07 ± 0.08 Å³
Cell temperature	172 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506664.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506664.cif
50483	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506664, 1506665 via cif-deposit CGI script.	1506664.cif