Crystallography Open Database

Information card for entry 2311399

Preview

Coordinates	2311399.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Chlorido(dimethyl sulfoxide-κ<i>S</i>)bis[4-(pyridin-2-yl)benzaldehyde-κ^2^<i>C</i>^3^,<i>N</i>]iridium(III) acetonitrile monosolvate
Formula	C28 H25 Cl Ir N3 O3 S
Calculated formula	C28 H25 Cl Ir N3 O3 S
SMILES	C(=O)c1cc2c(cc1)c1cccc[n]1[Ir]12(c2cc(C=O)ccc2c2cccc[n]12)(Cl)[S](C)(C)=O.C(#N)C
Title of publication	Crystal structure of chlorido-(dimethyl sulfoxide-κ<i>S</i>)bis-[4-(pyridin-2-yl)benzaldehyde-κ<sup>3</sup><i>C</i><sup>2</sup>,<i>N</i>]iridium(III) aceto-nitrile monosolvate.
Authors of publication	Peloquin, Andrew J.; Smith, Madelyn B.; Balaich, Gary J.; Iacono, Scott T.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 9
Pages of publication	1279 - 1281
a	8.7837 ± 0.0012 Å
b	12.091 ± 0.0016 Å
c	14.0097 ± 0.0019 Å
α	97.5367 ± 0.0015°
β	105.15 ± 0.0014°
γ	109.318 ± 0.0014°
Cell volume	1316.1 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0158
Residual factor for significantly intense reflections	0.0152
Weighted residual factors for significantly intense reflections	0.0363
Weighted residual factors for all reflections included in the refinement	0.0365
Goodness-of-fit parameter for all reflections included in the refinement	1.681
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
245853 (current)	2019-12-25	cif/ Adding structures of 2311399 via cif-deposit CGI script.	2311399.cif