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Information card for entry 4065099
Preview
| Coordinates | 4065099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2.2CH2Cl2 |
|---|---|
| Formula | C64 H86 Cl4 P4 Pt2 S2 |
| Calculated formula | C64 H86 Cl4 P4 Pt2 S2 |
| SMILES | C(#Cc1c2cc3ccccc3cc2c(C#C[Pt]([P](CC)(CC)CC)([P](CC)(CC)CC)Sc2ccccc2)c2cc3ccccc3cc12)[Pt]([P](CC)(CC)CC)([P](CC)(CC)CC)Sc1ccccc1.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Pushing Pentacene-Based Fluorescence to the Near-Infrared Region by Platination |
| Authors of publication | Nguyen, Minh-Hai; Yip, John H. K. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 23 |
| Pages of publication | 6383 |
| a | 8.5325 ± 0.0019 Å |
| b | 12.255 ± 0.003 Å |
| c | 15.834 ± 0.004 Å |
| α | 95.889 ± 0.004° |
| β | 95.537 ± 0.004° |
| γ | 100.011 ± 0.004° |
| Cell volume | 1610.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178503 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/50. |
4065099.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 {}' |
4065099.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065099.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065099.cif |
| 33156 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065098, 4065099, 4065100, 4065101, 4065102, 4065103 via cif-deposit CGI script. |
4065099.cif |
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Users of the data should acknowledge the original authors of the
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