Crystallography Open Database

Information card for entry 1505733

Preview

Coordinates	1505733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H41 F4 Ir N3 O5 P
Calculated formula	C44 H41 F4 Ir N3 O5 P
SMILES	[Ir]12([P](OCCOCCOCCOC)(c3ccccc3)c3ccccc3)([n]3c(c4c1cc(F)cc4F)cc(cc3)C)([n]1c(c3c2cc(F)cc3F)cc(cc1)C)C#N.O
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	9.707 ± 0.0008 Å
b	10.2082 ± 0.0008 Å
c	19.8603 ± 0.0016 Å
α	86.894 ± 0.001°
β	88.988 ± 0.002°
γ	88.887 ± 0.002°
Cell volume	1964.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0203
Residual factor for significantly intense reflections	0.0193
Weighted residual factors for significantly intense reflections	0.0481
Weighted residual factors for all reflections included in the refinement	0.0485
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
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.	1505733.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505733.cif
47689	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505733 via cif-deposit CGI script.	1505733.cif