Crystallography Open Database

Information card for entry 7001248

Preview

Coordinates	7001248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H9 F4 Fe N O
Calculated formula	C17 H9 F4 Fe N O
SMILES	[Fe]12345678([c]9%10Oc%11c(N=C[c]19[cH]2[cH]3[cH]4%10)c(F)c(F)c(F)c%11F)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Selective synthesis of the 2-hydroxyferrocene-aldimine enantiomers—extended planar chiral analogues of the “flat” salicylaldimine ligand family
Authors of publication	Niemeyer, Jochen; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	19
Pages of publication	3716 - 3730
a	13.0568 ± 0.0003 Å
b	7.2896 ± 0.0002 Å
c	15.2684 ± 0.0005 Å
α	90°
β	104.131 ± 0.001°
γ	90°
Cell volume	1409.25 ± 0.07 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179709 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/12.	7001248.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001248.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001248.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001248.cif