Crystallography Open Database

Information card for entry 4336249

Preview

Coordinates	4336249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 F3 Ir N O4 S
Calculated formula	C22 H25 F3 Ir N O4 S
SMILES	c12ccccc1c1cccc[n]1[Ir]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)[OH2].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Probing the Oxidation Chemistry of Half-Sandwich Iridium Complexes with Oxygen Atom Transfer Reagents
Authors of publication	Christopher R. Turlington; Daniel P. Harrison; Peter S. White; Maurice Brookhart; Joseph L. Templeton
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11351 - 11360
a	16.1914 ± 0.0004 Å
b	12.457 ± 0.0003 Å
c	11.531 ± 0.0003 Å
α	90°
β	107.469 ± 0.001°
γ	90°
Cell volume	2218.49 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0358
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179465 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/62.	4336249.cif
102226	2014-02-19	cif/ Adding structures of 4336249 via cif-deposit CGI script.	4336249.cif