Crystallography Open Database

Information card for entry 7111548

Preview

Coordinates	7111548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 Cl2 Ir N4 O2
Calculated formula	C26 H27 Cl2 Ir N4 O2
SMILES	[Ir]123([O]=C(C)C=C(O1)C)([n]1ccn(c1c1c2cccc1)C)[n]1c(n(cc1)C)c1c3cccc1.ClCCl
Title of publication	White-light phosphorescence emission from a single molecule: application to OLED
Authors of publication	Bolink, Henk J.; De Angelis, Filippo; Baranoff, Etienne; Klein, Cédric; Fantacci, Simona; Coronado, Eugenio; Sessolo, Michele; Kalyanasundaram, K.; Grätzel, Michael; Nazeeruddin, Md. K.
Journal of publication	Chemical Communications
Year of publication	2009
Journal issue	31
Pages of publication	4672 - 4674
a	9.5352 ± 0.0005 Å
b	9.6023 ± 0.0006 Å
c	15.1243 ± 0.0012 Å
α	105.916 ± 0.006°
β	90.915 ± 0.006°
γ	93.309 ± 0.005°
Cell volume	1328.74 ± 0.16 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	0.0213
Residual factor for significantly intense reflections	0.0178
Weighted residual factors for significantly intense reflections	0.0371
Weighted residual factors for all reflections included in the refinement	0.0387
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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
180229 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111548.cif
96651	2014-01-29	cif/ Adding structures of 7111548 via cif-deposit CGI script.	7111548.cif