Crystallography Open Database

Information card for entry 1564001

Preview

Coordinates	1564001.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Chlorido[1,2-dimethyl-3-oxo-κO-pyridine-4(1H)-selonato- κSe](η5-1,2,3,4,5-pentamethylcyclopentadienyl)iridium(III)
Formula	C34 H46 Cl2 Ir2 N2 O2 Se2
Calculated formula	C34 H46 Cl2 Ir2 N2 O2 Se2
Title of publication	First insights into the novel class of organometallic compounds bearing a bidentate selenopyridone coordination motif: Synthesis, characterization, stability and biological investigations
Authors of publication	Harringer, Sophia; Matzinger, Manuel; Gajic, Natalie; Hejl, Michaela; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	513
Pages of publication	119919
a	14.4035 ± 0.0002 Å
b	17.2052 ± 0.0003 Å
c	16.2493 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4026.82 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.219
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267329 (current)	2021-07-07	cif/ Adding structures of 1564001 via cif-deposit CGI script.	1564001.cif