Crystallography Open Database

Information card for entry 4086673

Preview

Coordinates	4086673.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CMP-1035-B
Formula	C19 H26 Ir N O2 S
Calculated formula	C19 H26 Ir N O2 S
SMILES	[Ir]12345([S](=O)(C)C)(NC(=O)c6c5cccc6)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
Title of publication	Nondirected C‒H Activation of Arenes with Cp*Ir(III) Acetate Complexes: An Experimental and Computational Study
Authors of publication	Frasco, Daniel A.; Mukherjee, Sriparna; Sommer, Roger D.; Perry, Cody M.; Lambic, Nikola S.; Abboud, Khalil A.; Jakubikova, Elena; Ison, Elon A.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	15
Pages of publication	2435
a	8.7906 ± 0.0002 Å
b	9.2091 ± 0.0002 Å
c	11.8914 ± 0.0003 Å
α	83.178 ± 0.001°
β	83.27 ± 0.001°
γ	74.448 ± 0.001°
Cell volume	917.17 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0157
Residual factor for significantly intense reflections	0.0142
Weighted residual factors for significantly intense reflections	0.0306
Weighted residual factors for all reflections included in the refinement	0.0309
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
186232 (current)	2016-09-07	cif/ Adding structures of 4086672, 4086673, 4086674, 4086675, 4086676 via cif-deposit CGI script.	4086673.cif