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Information card for entry 7110482
Preview
| Coordinates | 7110482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H12 Cr F6 |
|---|---|
| Calculated formula | C18 H12 Cr F6 |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]6[cH]1[Cr]1789%1023456[cH]2[cH]1[cH]7[cH]8[cH]9[cH]%102.c1(c(c(F)c(c(c1F)F)F)F)F |
| Title of publication | A new combination of donor and acceptor: bis(η6-benzene)chromium and hexafluorobenzene form a charge-transfer stacked crystal |
| Authors of publication | Aspley, Catherine J.; Boxwell, Clive; Buil, Maria L.; Higgitt, Catherine L.; Perutz, Robin N.; Long, Conor |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 11 |
| Pages of publication | 1027 |
| a | 7.3254 ± 0.0008 Å |
| b | 9.2627 ± 0.0009 Å |
| c | 6.6102 ± 0.0008 Å |
| α | 100.026 ± 0.009° |
| β | 112.327 ± 0.008° |
| γ | 97.532 ± 0.009° |
| Cell volume | 398.87 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180218 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/04. |
7110482.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 {}' |
7110482.cif |
| 95248 | 2014-01-28 | cif/ Adding structures of 7110482 via cif-deposit CGI script. |
7110482.cif |
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Users of the data should acknowledge the original authors of the
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