Crystallography Open Database

Information card for entry 4126008

Preview

Coordinates	4126008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H31 Ir N2 O2
Calculated formula	C22 H31 Ir N2 O2
SMILES	[Ir]1234([N]5=C(OCC5(C)C)c5c2c(c(cc5C)C)C2OCC([N]1=2)(C)C)([CH2]=[CH2]3)[CH2]=[CH2]4
Title of publication	β-Hydride Elimination and C-H Activation by an Iridium Acetate Complex, Catalyzed by Lewis Acids. Alkane Dehydrogenation Co-Catalyzed by Lewis Acids and (Phebox)Ir.
Authors of publication	Gao, Yang; Guan, Changjian; Zhou, Meng; Kumar, Akshai; Emge, Thomas J.; Wright, Ashley M.; Goldberg, Karen I.; Krogh-Jespersen, Karsten; Goldman, Alan S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	9.334 ± 0.001 Å
b	11.4364 ± 0.0012 Å
c	15.3376 ± 0.0016 Å
α	111.002 ± 0.002°
β	109.988 ± 0.002°
γ	120.76 ± 0.002°
Cell volume	993 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0736
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1555
Weighted residual factors for all reflections included in the refinement	0.1596
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
195892 (current)	2017-05-03	cif/ Adding structures of 4126008 via cif-deposit CGI script.	4126008.cif