Crystallography Open Database

Information card for entry 4517571

Preview

Coordinates	4517571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Cl Ir N2 O
Calculated formula	C22 H26 Cl Ir N2 O
SMILES	[Ir]12345(Cl)([n]6c(n(cc6)C)C(=O)c6c1cccc6C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	The Iridium(III)-Catalyzed Direct C(sp2)‒ and C(sp3)‒H Alkynylation of 2-Acylimidazoles with Various Alkynyl Bromides: Understanding the Full Catalytic Cycle
Authors of publication	Mahato, Sanjit K.; Chatani, Naoto
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	9
Pages of publication	5173 - 5178
a	8.0634 ± 0.0002 Å
b	19.6046 ± 0.0006 Å
c	12.6297 ± 0.0004 Å
α	90°
β	93.722 ± 0.003°
γ	90°
Cell volume	1992.29 ± 0.1 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
257008 (current)	2020-10-04	cif/ Updating files of 4517571, 4517572, 4517573, 4517574, 4517575 Original log message: Adding full bibliography for 4517571--4517575.cif.	4517571.cif
251422	2020-05-04	cif/ Updating files of 4517571, 4517572, 4517573, 4517574, 4517575 Original log message: Adding full bibliography for 4517571--4517575.cif.	4517571.cif
250844	2020-04-16	cif/ Adding structures of 4517571 via cif-deposit CGI script.	4517571.cif