Crystallography Open Database

Information card for entry 4121618

Preview

Coordinates	4121618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 Fe O
Calculated formula	C17 H12 Fe O
SMILES	[Fe]12345678([c]9%10[cH]1[cH]2[cH]3[c]49c1ccccc1C%10=O)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Enantioselective Synthesis of Planar Chiral Ferrocenes via Pd(0)-Catalyzed Intramolecular Direct C-H Bond Arylation.
Authors of publication	Gao, De-Wei; Yin, Qin; Gu, Qing; You, Shu-Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	4841 - 4844
a	10.144 ± 0.0007 Å
b	11.1058 ± 0.0009 Å
c	34.272 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3861 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.038
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
179018 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121618.cif
109100	2014-04-08	cif/ Adding structures of 4121618 via cif-deposit CGI script.	4121618.cif