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Information card for entry 1515162
Preview
| Coordinates | 1515162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H32 Cl2 N10 O8 |
|---|---|
| Calculated formula | C40 H32 Cl2 N10 O8 |
| SMILES | C(Cl)Cl.O(C)C(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)c4nc(NC(=O)c5nc(NC(=O)OCc6ccccc6)ccc5)ccc4)ccc3)ccc2)ccc1 |
| Title of publication | Chiral crystallization of aromatic helical foldamers via complementarities in shape and end functionalities |
| Authors of publication | Zhao, Huaiqing; Ong, Wei Qiang; Zhou, Feng; Fang, Xiao; Chen, Xueyuan; Li, Sam F. Y.; Su, Haibin; Cho, Nam-Joon; Zeng, Huaqiang |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 2042 |
| a | 10.5103 ± 0.0013 Å |
| b | 13.662 ± 0.0016 Å |
| c | 25.537 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3666.9 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1167 |
| Residual factor for significantly intense reflections | 0.0866 |
| Weighted residual factors for significantly intense reflections | 0.185 |
| Weighted residual factors for all reflections included in the refinement | 0.2012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1515162.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 {}' |
1515162.cif |
| 110885 | 2014-04-20 | cif/ Adding structures of 1515161, 1515162, 1515163, 1515164, 1515165, 1515166 via cif-deposit CGI script. |
1515162.cif |
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Users of the data should acknowledge the original authors of the
structural data.