Crystallography Open Database

Information card for entry 7212920

Preview

Coordinates	7212920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H49 Ir N4 P2
Calculated formula	C57 H49 Ir N4 P2
SMILES	[Ir]123([P](Cc4c2cccc4)(c2ccccc2)c2ccccc2)([P](Cc2c3cccc2)(c2ccccc2)c2ccccc2)[n]2c3ccccc3c3ccccc3c2c2n1nc(n2)C(C)(C)C
Title of publication	Phosphorescent Ir(iii) complexes bearing double benzyldiphenylphosphine cyclometalates; strategic synthesis, fundamental and integration for white OLED fabrication
Authors of publication	Hung, Jui-Yi; Lin, Chen-Huey; Chi, Yun; Chung, Min-Wen; Chen, Yi-Ju; Lee, Gene-Hsiang; Chou, Pi-Tai; Chen, Chung-Chia; Wu, Chung-Chih
Journal of publication	Journal of Materials Chemistry
Year of publication	2010
Journal volume	20
Journal issue	36
Pages of publication	7682
a	10.9627 ± 0.0005 Å
b	11.9508 ± 0.0005 Å
c	18.5245 ± 0.0008 Å
α	103.385 ± 0.001°
β	100.342 ± 0.001°
γ	105.53 ± 0.001°
Cell volume	2198.02 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
180460 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/29.	7212920.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7212920.cif
93672	2014-01-13	cif/ Adding structures of 7212919, 7212920 via cif-deposit CGI script.	7212920.cif