Crystallography Open Database

Information card for entry 1505732

Preview

Coordinates	1505732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H43 F4 Ir N5 O3 P
Calculated formula	C43 H43 F4 Ir N5 O3 P
SMILES	[Ir]12([P](OCCOC)(c3ccccc3)c3ccccc3)([n]3c(c4c1cc(F)cc4F)cc(N(C)C)cc3)([n]1c(c3c2cc(F)cc3F)cc(N(C)C)cc1)C#N.OC
Title of publication	Substituent effect on the luminescent properties of a series of deep blue emitting mixed ligand Ir(III) complexes.
Authors of publication	Lyu, Yi-Yeol; Byun, Younghun; Kwon, Ohyun; Han, Eunsil; Jeon, Woo Sung; Das, Rupasree Ragini; Char, Kookheon
Journal of publication	The journal of physical chemistry. B
Year of publication	2006
Journal volume	110
Journal issue	21
Pages of publication	10303 - 10314
a	13.41 ± 0.002 Å
b	14.547 ± 0.002 Å
c	21.17 ± 0.004 Å
α	90°
β	103.798 ± 0.003°
γ	90°
Cell volume	4010.6 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.219
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505732.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505732.cif
47688	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505732 via cif-deposit CGI script.	1505732.cif