Crystallography Open Database

Information card for entry 4028565

Preview

Coordinates	4028565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 Fe N O2
Calculated formula	C27 H21 Fe N O2
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)c1nc2c(cc1)cc(cc2)c1cc(ccc1)C(=O)OC
Title of publication	One-Pot Synthesis of Ferrocenyl Ketones Containing Biaryls and 6-Aryl-2-ferrocenylquinolines via Ir/Pd-Cocatalyzed α-Alkylation/Suzuki Reaction
Authors of publication	Chen Xu; Xin-Qi Hao; Zhi-Qiang Xiao; Zhi-Qiang Wang; Xiao-Er Yuan; Wei-Jun Fu; Bao-Ming Ji; Mao-Ping Song
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8730 - 8738
a	6.118 ± 0.0003 Å
b	11.4661 ± 0.0004 Å
c	29.4764 ± 0.001 Å
α	90°
β	91.952 ± 0.003°
γ	90°
Cell volume	2066.56 ± 0.14 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	5
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	0.0633
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178464 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/85.	4028565.cif
94763	2014-01-27	cif/ Adding structures of 4028565 via cif-deposit CGI script.	4028565.cif