Crystallography Open Database

Information card for entry 7023423

Preview

Coordinates	7023423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H35 Cl3 Ir N2 P S3
Calculated formula	C47 H35 Cl3 Ir N2 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	11.4198 ± 0.001 Å
b	11.2035 ± 0.001 Å
c	16.8429 ± 0.0013 Å
α	90°
β	106.532 ± 0.002°
γ	90°
Cell volume	2065.8 ± 0.3 Å³
Cell temperature	90 ± 0.1 K
Ambient diffraction temperature	90 ± 0.1 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0489
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections included in the refinement	0.874
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.	7023423.cif
90529	2013-11-18	cif/ Adding structures of 7023421, 7023422, 7023423, 7023424 via cif-deposit CGI script.	7023423.cif