Crystallography Open Database

Information card for entry 1558967

Preview

Coordinates	1558967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 Cl Ir O S
Calculated formula	C24 H28 Cl Ir O S
SMILES	[Ir]12345(Cl)([S](=O)(Cc6c5cccc6)Cc5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Lewis Acid-Assisted Ir(III) Reductive Elimination Enables Construction of Seven-Membered-Ring Sulfoxides
Authors of publication	He, Chuan; Yang, Wu; Li, Yingzi; Zhu, Jiefeng; Liu, Wentan; Ke, Jie
Journal of publication	Chemical Science
Year of publication	2020
a	8.5119 ± 0.0009 Å
b	33.049 ± 0.003 Å
c	8.1129 ± 0.0007 Å
α	90°
β	105.969 ± 0.004°
γ	90°
Cell volume	2194.2 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0508
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.189
Diffraction radiation probe	x-ray
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
255884 (current)	2020-09-04	cif/ Adding structures of 1558966, 1558967, 1558968, 1558969, 1558970, 1558971, 1558972, 1558973 via cif-deposit CGI script.	1558967.cif