Crystallography Open Database

Information card for entry 4509839

Preview

Coordinates	4509839.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	12 [Cp*Ir(Aib)NH3]Cl in manuscript
Formula	C14 H26 Cl Ir N2 O2
Calculated formula	C14 H26 Cl Ir N2 O2
SMILES	[Ir]12345(OC(=O)C(C)(C)[NH2]1)([NH3])[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-]
Title of publication	Alcohol Amination with Aminoacidato Cp*Ir(III)-Complexes as Catalysts: Dissociation of the Chelating Ligand during Initiation
Authors of publication	Wöckel, Simone; Plessow, Philipp; Schelwies, Mathias; Brinks, Marion K.; Rominger, Frank; Hofmann, Peter; Limbach, Michael
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	1
Pages of publication	152
a	8.9727 ± 0.0006 Å
b	10.0097 ± 0.0007 Å
c	10.1814 ± 0.0007 Å
α	75.441 ± 0.001°
β	78.89 ± 0.001°
γ	68.698 ± 0.001°
Cell volume	819.37 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0301
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0543
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179634 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98.	4509839.cif
104067	2014-03-10	cif/ Adding structures of 4509835, 4509836, 4509837, 4509838, 4509839, 4509840, 4509841 via cif-deposit CGI script.	4509839.cif