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Information card for entry 1515555
Preview
| Coordinates | 1515555.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H73 N5 O12 |
|---|---|
| Calculated formula | C70 H73 N5 O12 |
| SMILES | O1c2c3cc(cc2CC2=CC(=O)C=C(C2=O)Cc2c(OCCOc4ccc(OCCNC(=O)c5cccc(c5)C(=O)NCCOc5ccc(OCC1)cc5)cc4)c(cc(c2)C(C)(C)C)CC1=CC(=O)C=C(C1=O)C3)C(C)(C)C.N#CC.N#CC.N#CC |
| Title of publication | Cation-induced molecular motion of spring-like [2]catenanes |
| Authors of publication | Leontiev, Alexandre V.; Serpell, Christopher J.; White, Nicholas G.; Beer, Paul D. |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | 922 |
| a | 11.5815 ± 0.0001 Å |
| b | 11.8231 ± 0.0001 Å |
| c | 25.3961 ± 0.0003 Å |
| α | 80.0523 ± 0.0004° |
| β | 87.1768 ± 0.0004° |
| γ | 66.4893 ± 0.0005° |
| Cell volume | 3140.1 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0646 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for all reflections | 0.1259 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9815 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515555.cif |
| 176729 | 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 1. |
1515555.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 {}' |
1515555.cif |
| 111862 | 2014-04-28 | cif/ Adding structures of 1515555, 1515556, 1515557 via cif-deposit CGI script. |
1515555.cif |
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Users of the data should acknowledge the original authors of the
structural data.