Crystallography Open Database

Information card for entry 7023421

Preview

Coordinates	7023421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H33 Cl3 Ir N4 P S3
Calculated formula	C43 H33 Cl3 Ir N4 P S3
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	9.8502 ± 0.0011 Å
b	13.0136 ± 0.0014 Å
c	16.0601 ± 0.0017 Å
α	78.905 ± 0.006°
β	76.782 ± 0.007°
γ	89.43 ± 0.007°
Cell volume	1965.4 ± 0.4 Å³
Cell temperature	90 ± 0.1 K
Ambient diffraction temperature	90 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7023421.cif
90529	2013-11-18	cif/ Adding structures of 7023421, 7023422, 7023423, 7023424 via cif-deposit CGI script.	7023421.cif