Crystallography Open Database

Information card for entry 4106494

Preview

Coordinates	4106494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H41 Cl4 Cu F6 N2 O P2
Calculated formula	C55 H41 Cl4 Cu F6 N2 O P2
SMILES	[Cu]12([P](c3ccccc3Oc3ccccc3[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)n1c(cc(c1c1[n]2c(ccc1)c1ccccc1)C(F)(F)F)C(F)(F)F.C(Cl)Cl.C(Cl)Cl
Title of publication	Systematic Investigation of the Metal-Structure-Photophysics Relationship of Emissive d10-Complexes of Group 11 Elements: The Prospect of Application in Organic Light Emitting Devices
Authors of publication	Chien-Wei Hsu; Chao-Chen Lin; Min-Wen Chung; Yun Chi; Gene-Hsiang Lee; Pi-Tai Chou; Chih-Hao Chang; Pin-Yang Chen
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12085 - 12099
a	13.9226 ± 0.0009 Å
b	20.2681 ± 0.0012 Å
c	18.113 ± 0.001 Å
α	90°
β	90.146 ± 0.001°
γ	90°
Cell volume	5111.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.0544
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
178810 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/64.	4106494.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 {}'	4106494.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106494.cif
53296	2012-04-19	cif/ Adding structures of 4106494 via cif-deposit CGI script.	4106494.cif