Crystallography Open Database

Information card for entry 4509838

Preview

Coordinates	4509838.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11 [Cp*Ir(Gly)MeCN]OTf in manuscript
Formula	C15 H22 F3 Ir N2 O5 S
Calculated formula	C15 H22 F3 Ir N2 O5 S
SMILES	[Ir]12345(OC(=O)C[NH2]1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
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	26.456 ± 0.002 Å
b	8.5874 ± 0.0007 Å
c	21.4517 ± 0.0018 Å
α	90°
β	121.888 ± 0.001°
γ	90°
Cell volume	4138.1 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4509838.cif
104067	2014-03-10	cif/ Adding structures of 4509835, 4509836, 4509837, 4509838, 4509839, 4509840, 4509841 via cif-deposit CGI script.	4509838.cif