Crystallography Open Database

Information card for entry 1516544

Preview

Coordinates	1516544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 Cl Ir N S
Calculated formula	C18 H25 Cl Ir N S
SMILES	[Ir]12345(Cl)([N](=Cc6sccc16)C(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
Title of publication	Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Authors of publication	Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	6
Pages of publication	2340
a	7.6461 ± 0.0017 Å
b	8.621 ± 0.002 Å
c	27.688 ± 0.006 Å
α	90°
β	92.184 ± 0.004°
γ	90°
Cell volume	1823.8 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0406
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516544.cif
116027	2014-06-06	cif/ Adding structures of 1516543, 1516544, 1516545, 1516546, 1516547, 1516548, 1516549, 1516550 via cif-deposit CGI script.	1516544.cif