Crystallography Open Database

Information card for entry 1558968

Preview

Coordinates	1558968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 Ir O S
Calculated formula	C24 H27 Ir O S
SMILES	[Ir]123456([S](=O)(Cc7ccccc17)Cc1c2cccc1)[c]1([c]3(C)[c]4(C)[c]6([c]51C)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	10.993 ± 0.0005 Å
b	14.5354 ± 0.0007 Å
c	12.7588 ± 0.0007 Å
α	90°
β	94.905 ± 0.002°
γ	90°
Cell volume	2031.23 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0426
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1558968.cif