Crystallography Open Database

Information card for entry 7022839

Preview

Coordinates	7022839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32.5 H27 Ir N4 O2.5 S
Calculated formula	C32.5 H27 Ir N4 O2.5 S
SMILES	c12ccccc1c1cccc[n]1[Ir]132(c2ccccc2c2cccc[n]12)N1C(=CS(=O)(=O)C=C1c1cccc[n]31)C.CO
Title of publication	A rare case of dual emission in a neutral heteroleptic iridium(III) complex.
Authors of publication	Ladouceur, Sébastien; Donato, Loïc; Romain, Maxime; Mudraboyina, Bhanu P.; Johansen, Michael B.; Wisner, James A.; Zysman-Colman, Eli
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	24
Pages of publication	8838 - 8847
a	8.749 ± 0.0002 Å
b	16.2451 ± 0.0004 Å
c	21.1497 ± 0.0004 Å
α	104.151 ± 0.001°
β	94.465 ± 0.001°
γ	102.117 ± 0.001°
Cell volume	2823.24 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.266
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7022839.cif
90358	2013-11-17	cif/ Adding structures of 7022839, 7022840 via cif-deposit CGI script.	7022839.cif