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Information card for entry 7216593
Preview
| Coordinates | 7216593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [CuL3e]{BF2(OMe)2}(BF4) |
|---|---|
| Chemical name | 1,2-Bis(amidino-O-ethylurea)ethanecopper(II) difluorodimethoxyborate tetrafluoroborate |
| Formula | C12 H28 B2 Cu F6 N8 O4 |
| Calculated formula | C12 H28 B2 Cu F6 N8 O4 |
| SMILES | [Cu]123[N](CC[N]2=C(NC(=[NH]3)OCC)N)=C(NC(=[NH]1)OCC)N.[B](OC)(OC)(F)F.[B](F)(F)(F)[F-] |
| Title of publication | Generation and structural characterisation of a difluorodimethoxyborate-mediated hydrogen-bonded supramolecular synthon |
| Authors of publication | Suksangpanya, Unchulee; Blake, Alexander J.; Hubberstey, Peter; Wilson, Claire |
| Journal of publication | CrystEngComm |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 108 |
| Pages of publication | 638 |
| a | 13.842 ± 0.003 Å |
| b | 21.609 ± 0.004 Å |
| c | 7.486 ± 0.002 Å |
| α | 90° |
| β | 93.653 ± 0.004° |
| γ | 90° |
| Cell volume | 2234.6 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0707 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216593.cif |
| 180496 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65. |
7216593.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 {}' |
7216593.cif |
| 116864 | 2014-06-14 | cif/ Adding structures of 7216593, 7216594 via cif-deposit CGI script. |
7216593.cif |
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Users of the data should acknowledge the original authors of the
structural data.