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Information card for entry 7052752
Preview
| Coordinates | 7052752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | BEDT-Trisphat |
|---|---|
| Formula | C32 H14 Cl12 N2 O6 P S8 |
| Calculated formula | C32 H14 Cl12 N2 O6 P S8 |
| SMILES | C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.c12c(c(c(c(c1O[P]13(O2)(Oc2c(c(c(c(c2O1)Cl)Cl)Cl)Cl)Oc1c(c(c(c(c1O3)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.C(#N)C.C(#N)C |
| Title of publication | Radical cation salts of BEDT-TTF, enantiopure tetramethyl-BEDT-TTF, and TTF-Oxazoline (TTF-Ox) donors with the homoleptic TRISPHAT anion |
| Authors of publication | Riobé, François; Piron, Flavia; Réthoré, Céline; Madalan, Augustin M.; Gómez-García, Carlos J.; Lacour, Jérôme; Wallis, John D.; Avarvari, Narcis |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 10 |
| Pages of publication | 2279 |
| a | 10.2344 ± 0.0012 Å |
| b | 14.6453 ± 0.0018 Å |
| c | 16.1178 ± 0.0019 Å |
| α | 81.546 ± 0.014° |
| β | 75.286 ± 0.014° |
| γ | 79.334 ± 0.014° |
| Cell volume | 2283.5 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.148 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.0672 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.688 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180081 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/27. |
7052752.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 {}' |
7052752.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052752.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052752.cif |
| 28149 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7052751, 7052752, 7052753, 7052754, 7052755 via cif-deposit CGI script. |
7052752.cif |
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