Crystallography Open Database

Information card for entry 7131783

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Coordinates	7131783.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[ 2-((3-mesityl-2H-1l4,3l4-imidazol-1-yl)methyl)pyridine-kappa2 N1 C2)=eta 3 p-cymene] Iridium (I) carbonyl chloride
Formula	C19 H19 Cl Ir N3 O
Calculated formula	C19 H19 Cl Ir N3 O
SMILES	[Ir]1(Cl)([n]2ccccc2CN2C=CN(C=12)c1c(C)cc(C)cc1C)C#[O]
Title of publication	An ambient pressure, direct hydrogenation of ketones.
Authors of publication	Zhang, Long; Lu, Zhiyao; Rander, Andrew R.; Williams, Travis J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	52
Pages of publication	8107 - 8110
a	8.718 ± 0.0002 Å
b	15.1641 ± 0.0003 Å
c	14.4976 ± 0.0003 Å
α	90°
β	106.108 ± 0.002°
γ	90°
Cell volume	1841.35 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0457
Weighted residual factors for all reflections included in the refinement	0.0501
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
284556 (current)	2023-06-29	cif/ Adding structures of 7131782, 7131783 via cif-deposit CGI script.	7131783.cif