Crystallography Open Database

Information card for entry 4514807

Preview

Coordinates	4514807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 Cl Rh S
Calculated formula	C21 H24 Cl Rh S
SMILES	[Rh]12345(Cl)([S](c6c7c(ccc6)cccc17)C)[c]1([c]2([c]4([c]5([c]31C)C)C)C)C
Title of publication	Rh/Ag-Mediated Peri-Selective Heteroarylation/Single Electron Transfer Annulation Cascade of 1-(Methylthio)naphthalenes and Analogues: Road Less Traveled to Benzo[de]thioacenes
Authors of publication	Yang, Shiping; Cheng, Rui; Zhang, Min; Bin, Zhengyang; You, Jingsong
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	7
Pages of publication	6188
a	7.74658 ± 0.00018 Å
b	14.0941 ± 0.0003 Å
c	9.1196 ± 0.0002 Å
α	90°
β	108.015 ± 0.003°
γ	90°
Cell volume	946.87 ± 0.04 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
219968 (current)	2019-10-28	cif/ Adding structures of 4514807 via cif-deposit CGI script.	4514807.cif