Crystallography Open Database

Information card for entry 4075046

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Structure parameters

Formula	C20 H18 N2 S2
Calculated formula	C20 H18 N2 S2
SMILES	n1c(sc2c1cccc2)C1(N(c2c(S1)cccc2)CC=C)CC=C
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	13.295 ± 0.002 Å
b	20.45 ± 0.003 Å
c	7.3573 ± 0.0012 Å
α	90°
β	121.332 ± 0.003°
γ	90°
Cell volume	1708.6 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4075046.cif
178639	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.	4075046.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075046.cif
49031	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075046 via cif-deposit CGI script.	4075046.cif