Crystallography Open Database

Information card for entry 1506665

Preview

Coordinates	1506665.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]5[cH]6[cH]7[cH]81
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	9.8803 ± 0.0002 Å
b	13.2759 ± 0.0002 Å
c	20.8422 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2733.87 ± 0.09 Å³
Cell temperature	173.2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1506665.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506665.cif
50483	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506664, 1506665 via cif-deposit CGI script.	1506665.cif