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Information card for entry 8101694
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| Coordinates | 8101694.cif |
|---|---|
| External links | PubChem |
| Chemical name | tri[potassium([2.2.2]crypt)]nonastannide ethylenediamine hemisolvate |
|---|---|
| Formula | C55 H112 K3 N7 O18 Sn9 |
| Calculated formula | C55 H112 K3 N7 O18 Sn9 |
| SMILES | C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.NCCN.[Sn]123[Sn]45[Sn]671[Sn]182[Sn]23[Sn]34[Sn]456[Sn]71[Sn]8234 |
| Title of publication | Crystal structure of tris[([2.2.2]crypt)potassium] nonastannide ethylenediamine hemisolvate, [K(C~18~H~36~N~2~O~6~)]~3~Sn~9~ · ½C~2~H~8~N~2~ |
| Authors of publication | L. Yong; S. D. Hoffmann; T. F. Fässler |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 49 - 52 |
| a | 14.8163 ± 0.0001 Å |
| b | 16.1125 ± 0.0001 Å |
| c | 20.1823 ± 0.0001 Å |
| α | 92.7499 ± 0.0003° |
| β | 96.5942 ± 0.0003° |
| γ | 111.648 ± 0.0002° |
| Cell volume | 4427.28 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101694.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101694.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 {}' |
8101694.cif |
| 107925 | 2014-03-23 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101694.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101694.cif |
| 12433 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101694 via cif-deposit CGI script. |
8101694.cif |
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