Crystallography Open Database

Information card for entry 4075048

Preview

Coordinates	4075048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 Br Ir N S
Calculated formula	C18 H23 Br Ir N S
SMILES	[Ir]123(Br)(=C4SC5=C(N4CCC)cccc5)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	Benzothiazolin-2-ylidene Complexes of Iridium(I)
Authors of publication	Huynh, Han Vinh; Meier, Nicole; Pape, Tania; Hahn, F. Ekkehardt
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	12
Pages of publication	3012
a	31.097 ± 0.006 Å
b	8.0329 ± 0.0016 Å
c	15.71 ± 0.003 Å
α	90°
β	117.387 ± 0.003°
γ	90°
Cell volume	3484.5 ± 1.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178639 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/50.	4075048.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075048.cif
49033	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075048 via cif-deposit CGI script.	4075048.cif