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Information card for entry 1507864
Preview
| Coordinates | 1507864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C144 H184 N2 O8 |
|---|---|
| Calculated formula | C144 H184 N2 O8 |
| SMILES | C(C#CC#CC#CC#CC#CC#CC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.c12nc3ccc1ccc1ccc(nc21)c1ccc(cc1)OCCCCCCOc1cc(OCCCCCCOc2ccc3cc2)ccc1.OC.OC.OC.OC |
| Title of publication | Synthesis of polyyne rotaxanes. |
| Authors of publication | Movsisyan, Levon D.; Kondratuk, Dmitry V.; Franz, Michael; Thompson, Amber L.; Tykwinski, Rik R.; Anderson, Harry L. |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3424 - 3426 |
| a | 13.3026 ± 0.0006 Å |
| b | 19.4275 ± 0.0009 Å |
| c | 26.7908 ± 0.001 Å |
| α | 97.176 ± 0.003° |
| β | 102.427 ± 0.003° |
| γ | 92.395 ± 0.003° |
| Cell volume | 6691.7 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.1055 |
| Residual factor for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections | 0.2666 |
| Weighted residual factors for significantly intense reflections | 0.2515 |
| Weighted residual factors for all reflections included in the refinement | 0.2665 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9986 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507864.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. |
1507864.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 {}' |
1507864.cif |
| 113474 | 2014-05-13 | cif/ Updating files of 1507864 Original log message: Adding full bibliography for 1507864.cif. |
1507864.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507864.cif |
| 62350 | 2012-07-07 | cif/ Adding structures of 1507864 via cif-deposit CGI script. |
1507864.cif |
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