Crystallography Open Database

Information card for entry 4075049

Preview

Coordinates	4075049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Br Ir N S
Calculated formula	C18 H21 Br Ir N S
SMILES	[Ir]12345(Br)(=C6N(c7c(cccc7)S6)C[CH]1=[CH2]2)[CH]1=[CH]3CC[CH]4=[CH]5CC1
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	15.998 ± 0.003 Å
b	13.005 ± 0.002 Å
c	16.687 ± 0.003 Å
α	90°
β	106.774 ± 0.003°
γ	90°
Cell volume	3324.1 ± 1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0502
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	4075049.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075049.cif
49034	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075049 via cif-deposit CGI script.	4075049.cif