Crystallography Open Database

Information card for entry 1559106

Preview

Coordinates	1559106.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 2-(2,5-diphenylthiophen-3-yl)ferrocenylformate
Formula	C28 H22 Fe O2 S
Calculated formula	C28 H22 Fe O2 S
SMILES	[Fe]12345678([c]9([c]1([cH]4[cH]3[cH]29)c1c(sc(c1)c1ccccc1)c1ccccc1)C(=O)OC)[cH]1[cH]5[cH]8[cH]7[cH]61
Title of publication	Regioselective addition/annulation of ferrocenyl thioamides with 1,3-diynes via a sulfur-transfer rearrangement to construct extended π-conjugated ferrocenes with luminescent property
Authors of publication	Yan, Lipeng; Lan, Jingbo; Cheng, Hu; Li, Yihang; Zhang, Mangang; Wu, Di; You, Jingsong
Journal of publication	Chemical Science
Year of publication	2020
a	10.2793 ± 0.0003 Å
b	20.7357 ± 0.0006 Å
c	10.878 ± 0.0003 Å
α	90°
β	104.681 ± 0.003°
γ	90°
Cell volume	2242.93 ± 0.12 Å³
Cell temperature	290.99 ± 0.1 K
Ambient diffraction temperature	290.99 ± 0.1 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	0.078
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.2181
Weighted residual factors for all reflections included in the refinement	0.2244
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256484 (current)	2020-09-17	cif/ Adding structures of 1559106, 1559107, 1559108 via cif-deposit CGI script.	1559106.cif