Crystallography Open Database

Information card for entry 7202506

7202505 << 7202506 >> 7202507

Preview

Coordinates	7202506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H43 Cl3 Ir N3
Calculated formula	C49 H43 Cl3 Ir N3
SMILES	[Ir]123([n]4cccc5c4C(=C1c1ccccc1)CCC5)([n]1cccc4c1C(=C2c1ccccc1)CCC4)[n]1cccc2c1C(=C3c1ccccc1)CCC2.ClC(Cl)Cl
Title of publication	Synthesis, characterization and electroluminescence properties of new iridium complexes based on cyclic phenylvinylpyridine derivatives: tuning of emission colour and efficiency by structural control
Authors of publication	Takizawa, Shin-ya; Sasaki, Yuka; Akhtaruzzaman, Md.; Echizen, Hidenori; Nishida, Jun-ichi; Iwata, Takeshi; Tokito, Shizuo; Yamashita, Yoshiro
Journal of publication	Journal of Materials Chemistry
Year of publication	2007
Journal volume	17
Journal issue	9
Pages of publication	841
a	15.87 ± 0.02 Å
b	20.7 ± 0.02 Å
c	24.37 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	8006 ± 16 Å³
Cell temperature	93.2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	0.8
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	7202506.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202506.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202506.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202506.cif