Crystallography Open Database

Information card for entry 7023424

Preview

Coordinates	7023424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 Ir N4 P S3
Calculated formula	C42 H30 Ir N4 P S3
SMILES	c12ccsc1c1c(cc(c3cccs3)s1)[P](c1ccccc1)(c1ccccc1)[Ir]132(c2c(cccc2)n2ccc[n]12)c1ccccc1n1ccc[n]31
Title of publication	Photophysical behaviour of cyclometalated iridium(III) complexes with phosphino(terthiophene) ligands.
Authors of publication	Moore, Stephanie A.; Davies, David L.; Karim, Marcus M.; Nagle, Jeffrey K.; Wolf, Michael O.; Patrick, Brian O.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	34
Pages of publication	12354 - 12363
a	9.9313 ± 0.0003 Å
b	17.0695 ± 0.0004 Å
c	20.9214 ± 0.0005 Å
α	90°
β	91.624 ± 0.001°
γ	90°
Cell volume	3545.22 ± 0.16 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.0255
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0423
Weighted residual factors for all reflections included in the refinement	0.0441
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179939 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/34.	7023424.cif
90529	2013-11-18	cif/ Adding structures of 7023421, 7023422, 7023423, 7023424 via cif-deposit CGI script.	7023424.cif