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Information card for entry 4106494
Preview
Coordinates | 4106494.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C55 H41 Cl4 Cu F6 N2 O P2 |
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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 Fobs | No |
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 |
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