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Information card for entry 7115190
Preview
| Coordinates | 7115190.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 B2 Cu F8 N10 |
|---|---|
| Calculated formula | C22 H18 B2 Cu F8 N10 |
| Title of publication | A solid-state phase transition at 41 K involving the cooperative ordering of a fluxional pseudo-Jahn–Teller CuII system |
| Authors of publication | Leech, Michael A.; Howard, Judith A. K.; Dahaoui, Slimane; Solanki, Nayan K.; Halcrow, Malcolm A. |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 22 |
| Pages of publication | 2245 |
| a | 8.4141 ± 0.0009 Å |
| b | 8.4747 ± 0.0009 Å |
| c | 18.6833 ± 0.0019 Å |
| α | 90° |
| β | 97.371 ± 0.002° |
| γ | 90° |
| Cell volume | 1321.2 ± 0.2 Å3 |
| Cell temperature | 50 ± 2 K |
| Ambient diffraction temperature | 50 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0232 |
| Residual factor for significantly intense reflections | 0.0224 |
| Weighted residual factors for significantly intense reflections | 0.0588 |
| Weighted residual factors for all reflections included in the refinement | 0.0593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7115190.cif |
| 180265 | 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 7/11/51. |
7115190.cif |
| 120129 | 2014-07-12 | cif/ Adding structures of 7115190, 7115191 via cif-deposit CGI script. |
7115190.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.