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Information card for entry 4339800
Preview
| Coordinates | 4339800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | hexa-(3,5-difluorobenzoato-O,O')-hexacopper(I,I,I,I,I,I) |
|---|---|
| Formula | C42 H18 Cu6 F12 O12 |
| Calculated formula | C42 H18 Cu6 F12 O12 |
| SMILES | C1(c2cc(F)cc(F)c2)=[O][Cu]23OC(c4cc(cc(F)c4)F)=[O][Cu]453OC(c3cc(F)cc(c3)F)=[O][Cu]365OC(c5cc(F)cc(F)c5)=[O][Cu]53OC(c3cc(cc(F)c3)F)=[O][Cu]365[Cu]24(O1)[O]=C(c1cc(F)cc(F)c1)O3 |
| Title of publication | The first hexanuclear copper(I) carboxylate: X-ray crystal structure and reactivity in solution and gas-phase reactions. |
| Authors of publication | Sevryugina, Yulia; Rogachev, Andrey Yu; Petrukhina, Marina A. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 19 |
| Pages of publication | 7870 - 7879 |
| a | 9.4517 ± 0.0008 Å |
| b | 9.7078 ± 0.0009 Å |
| c | 11.9872 ± 0.001 Å |
| α | 87.416 ± 0.001° |
| β | 70.487 ± 0.001° |
| γ | 83.518 ± 0.001° |
| Cell volume | 1030.06 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0701 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4339800.cif |
| 179501 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/98. |
4339800.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 {}' |
4339800.cif |
| 117551 | 2014-06-15 | cif/ Adding structures of 4339800, 4339801, 4339802, 4339803, 4339804 via cif-deposit CGI script. |
4339800.cif |
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Users of the data should acknowledge the original authors of the
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