Crystallography Open Database

Information card for entry 1560086

Preview

Coordinates	1560086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 Ir
Calculated formula	C20 H23 Ir
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ir]1672345[CH]2=[CH]1c1ccccc1[CH]6=[CH]72)C)C)C)C
Title of publication	Selective cleavage of unactivated arene ring C–C bonds by iridium: key roles of benzylic C–H activation and metal–metal cooperativity
Authors of publication	Tian, Yancong; Jakoobi, Martin; Boulatov, Roman; Sergeev, Alexey G.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	10
Pages of publication	3568 - 3579
a	22.2884 ± 0.0004 Å
b	22.2818 ± 0.0004 Å
c	26.1267 ± 0.0005 Å
α	90°
β	97.5244 ± 0.0017°
γ	90°
Cell volume	12863.5 ± 0.4 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0473
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1560086.cif
263676	2021-04-05	cif/ Updating files of 1560085, 1560086 Original log message: Adding full bibliography for 1560085--1560086.cif.	1560086.cif
260928	2021-01-14	cif/ Adding structures of 1560085, 1560086 via cif-deposit CGI script.	1560086.cif