Crystallography Open Database

Information card for entry 1547790

Preview

Coordinates	1547790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 Fe I2 N2 O
Calculated formula	C34 H26 Fe I2 N2 O
SMILES	Ic1c(C[c]23[c]4([Fe]56789%102([cH]2[cH]7[cH]%10[cH]8[cH]92)[c]4(Cc2c(I)cccc2)[cH]6[cH]35)C(=O)Nc2cccc3cccnc23)cccc1
Title of publication	Palladium-Catalyzed Removable 8-Aminoquinoline Assisted Chemo- and Regioselective Oxidative sp(2)-C-H/sp(3)-C-H Cross-Coupling of Ferrocene with Toluene Derivatives.
Authors of publication	Sattar, Moh; Kumar, Sangit
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	21
Pages of publication	5960 - 5963
a	7.3942 ± 0.0006 Å
b	18.6187 ± 0.0013 Å
c	20.9626 ± 0.0017 Å
α	90°
β	94.192 ± 0.003°
γ	90°
Cell volume	2878.2 ± 0.4 Å³
Cell temperature	137 ± 2 K
Ambient diffraction temperature	137 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1299
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
202859 (current)	2017-11-07	cif/ Updating files of 1547788, 1547789, 1547790 Original log message: Adding full bibliography for 1547788--1547790.cif.	1547790.cif
202331	2017-10-26	cif/ Adding structures of 1547790 via cif-deposit CGI script.	1547790.cif