Crystallography Open Database

Information card for entry 4132275

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Coordinates	4132275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 Ir O2 S
Calculated formula	C20 H29 Ir O2 S
SMILES	[Ir]12345(COc6ccc(C)cc16)([S](=O)(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
Title of publication	Ir(III)-Catalyzed Carbocarbation of Alkynes through Undirected Double C-H Bond Activation of Anisoles.
Authors of publication	Romanov-Michailidis, Fedor; Ravetz, Benjamin D.; Paley, Daniel W.; Rovis, Tomislav
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	16
Pages of publication	5370 - 5374
a	8.252 ± 0.0002 Å
b	9.1752 ± 0.0002 Å
c	26.1498 ± 0.0005 Å
α	80.224 ± 0.002°
β	89.855 ± 0.002°
γ	87.327 ± 0.002°
Cell volume	1949 ± 0.07 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
242272 (current)	2019-11-26	cif/ Adding structures of 4132275 via cif-deposit CGI script.	4132275.cif