Crystallography Open Database

Information card for entry 1559108

Preview

Coordinates	1559108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H27 Fe N O S
Calculated formula	C34 H27 Fe N O S
SMILES	[Fe]12345678([c]9([cH]3[cH]4[cH]1[c]29c1c(sc(c2ccccc2)c1)c1ccccc1)/C(=N\c1ccccc1)OC)[cH]1[cH]8[cH]7[cH]6[cH]51
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	8.89899 ± 0.0001 Å
b	15.8901 ± 0.0002 Å
c	19.5785 ± 0.0002 Å
α	90°
β	97.0681 ± 0.0012°
γ	90°
Cell volume	2747.48 ± 0.05 Å³
Cell temperature	293.06 ± 0.1 K
Ambient diffraction temperature	293.06 ± 0.1 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	0.063
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	1559108.cif