Crystallography Open Database

Information card for entry 1547600

Preview

Coordinates	1547600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 Fe N O3
Calculated formula	C18 H13 Fe N O3
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81c1oc2c(n1)cc1OCOc1c2
Title of publication	Intramolecular Direct C-H Arylation via a Metallocenic Radical Pathway: Stereospecific Approach to Planar-Chiral Ferrocenes.
Authors of publication	Liu, Yang; Xu, Jiancong; Zhang, Jinling; Xu, Xiaohua; Jin, Zhong
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	20
Pages of publication	5709 - 5712
a	6.067 ± 0.004 Å
b	13.753 ± 0.01 Å
c	17.502 ± 0.012 Å
α	90°
β	99.914 ± 0.009°
γ	90°
Cell volume	1438.6 ± 1.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
202829 (current)	2017-11-07	cif/ Updating files of 1547599, 1547600, 1547601 Original log message: Adding full bibliography for 1547599--1547601.cif.	1547600.cif
201793	2017-10-06	cif/ Adding structures of 1547600 via cif-deposit CGI script.	1547600.cif