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Information card for entry 2228341
Preview
| Coordinates | 2228341.cif |
|---|---|
| Structure factors | 2228341.hkl |
| Original IUCr paper | HTML |
| Chemical name | μ~2~-Acetone-diacetone[μ~3~-tris(trifluoromethyl)methanolato]bis[μ~2~- tris(trifluoromethyl)methanolato]trilithium |
|---|---|
| Formula | C21 H18 F27 Li3 O6 |
| Calculated formula | C21 H18 F27 Li3 O6 |
| SMILES | [Li]12([O](C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[Li]3[O](C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[Li]([O]23C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)([O]1=C(C)C)[O]=C(C)C)[O]=C(C)C |
| Title of publication | μ~2~-Acetone-diacetone[μ~3~-tris(trifluoromethyl)methanolato]bis[μ~2~-tris(trifluoromethyl)methanolato]trilithium |
| Authors of publication | Vitze, Hannes; Lerner, Hans-Wolfram; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1527 |
| a | 20.6939 ± 0.0017 Å |
| b | 11.594 ± 0.001 Å |
| c | 15.2211 ± 0.0013 Å |
| α | 90° |
| β | 102.246 ± 0.007° |
| γ | 90° |
| Cell volume | 3568.8 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1846 |
| Residual factor for significantly intense reflections | 0.0995 |
| Weighted residual factors for significantly intense reflections | 0.2582 |
| Weighted residual factors for all reflections included in the refinement | 0.3129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/83. |
2228341.cif 2228341.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228341.cif 2228341.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228341.cif 2228341.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228341.cif 2228341.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228341.cif 2228341.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228341.cif 2228341.hkl |
| 5777 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228332, 2228333, 2228334, 2228335, 2228336, 2228337, 2228338, 2228339, 2228340, 2228341 via cif-deposit CGI script. |
2228341.cif |
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Users of the data should acknowledge the original authors of the
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