Crystallography Open Database

Information card for entry 7029537

Preview

Coordinates	7029537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H44 Cl6 Ir2 N4 O8 S4
Calculated formula	C50 H44 Cl6 Ir2 N4 O8 S4
Title of publication	Green-emitting iridium(iii) complexes containing sulfanyl- or sulfone-functionalized cyclometallating 2-phenylpyridine ligands.
Authors of publication	Constable, Edwin C.; Ertl, Cathrin D.; Housecroft, Catherine E.; Zampese, Jennifer A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	14
Pages of publication	5343 - 5356
a	22.0732 ± 0.0012 Å
b	21.3598 ± 0.0011 Å
c	23.0604 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	10872.5 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180001 (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 7/02/95.	7029537.cif
108344	2014-03-30	cif/ Adding structures of 7029536, 7029537, 7029538, 7029539, 7029540 via cif-deposit CGI script.	7029537.cif