Crystallography Open Database

Information card for entry 1564725

Preview

Coordinates	1564725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 Cl Ir N5
Calculated formula	C21 H27 Cl Ir N5
SMILES	[Ir]12345(Cl)([N](=NN1c1ccc(cc1)C)c1nn(C)cc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
Title of publication	Base-free transfer hydrogenation of aryl-ketones, alkyl-ketones and alkenones catalyzed by an IrIIICp* complex bearing a triazenide ligand functionalized with pyrazole
Authors of publication	Medrano-Castillo, Layla J.; Collazo-Flores, Miguel Á.; Camarena-Díaz, Juan P.; Correa-Ayala, Erick; Chávez, Daniel; Grotjahn, Douglas B.; Rheingold, Arnold L.; Miranda-Soto, Valentín; Parra-Hake, Miguel
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	507
Pages of publication	119551
a	18.5347 ± 0.0013 Å
b	7.4472 ± 0.0005 Å
c	17.8595 ± 0.0012 Å
α	90°
β	118.671 ± 0.003°
γ	90°
Cell volume	2162.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0494
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
269318 (current)	2021-09-27	cif/ Adding structures of 1564725, 1564726 via cif-deposit CGI script.	1564725.cif