Crystallography Open Database

Information card for entry 4515710

Preview

Coordinates	4515710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 Cl Ir N O
Calculated formula	C18 H29 Cl Ir N O
SMILES	[Ir]12345(Cl)([O]=C(C(=C1)C)NC(C)(C)C)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C
Title of publication	Iridium-Catalyzed Oxidative Heteroarylation of Arenes and Alkenes: Overcoming the Restriction to Specific Substrates
Authors of publication	Tan, Guangying; You, Qiulin; You, Jingsong
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	9
Pages of publication	8709
a	8.6737 ± 0.0003 Å
b	8.7731 ± 0.0004 Å
c	13.6686 ± 0.0006 Å
α	78.458 ± 0.004°
β	75.85 ± 0.003°
γ	88.359 ± 0.003°
Cell volume	987.94 ± 0.07 Å³
Cell temperature	295.32 ± 0.11 K
Ambient diffraction temperature	295.32 ± 0.11 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
225842 (current)	2019-11-10	cif/ Adding structures of 4515710 via cif-deposit CGI script.	4515710.cif