Crystallography Open Database

Information card for entry 4339819

Preview

Coordinates	4339819.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	03273m
Formula	C20 H15 Cl Ir N3 S2
Calculated formula	C20 H15 Cl Ir N3 S2
SMILES	[Ir]12(Cl)([n]3c(c4sccc14)cccc3)([n]1c(c3sccc23)cccc1)[N]#CC
Title of publication	Selective low-temperature syntheses of facial and meridional tris-cyclometalated iridium(III) complexes.
Authors of publication	McGee, Kari A.; Mann, Kent R.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	19
Pages of publication	7800 - 7809
a	10.4378 ± 0.0019 Å
b	15.831 ± 0.003 Å
c	12.053 ± 0.002 Å
α	90°
β	102.938 ± 0.003°
γ	90°
Cell volume	1941.1 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0257
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0429
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179501 (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 4/33/98.	4339819.cif
117563	2014-06-15	cif/ Adding structures of 4339819, 4339820, 4339821, 4339822, 4339823, 4339824 via cif-deposit CGI script.	4339819.cif