Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507304
Preview
| Coordinates | 1507304.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H42 O5 S2 |
|---|---|
| Calculated formula | C30 H42 O5 S2 |
| SMILES | S1Cc2c(C)c3c(c(OCCOCCOCCOCCOc4c(c(c(C)c(c4C)CSC3)C1)C)c2C)C |
| Title of publication | Variable ion selectivity in [N.3.3](1,3,5)crownophanes: the "breathing" process. |
| Authors of publication | Xu, Jianwei; Lai, Yee-Hing; Wang, Weiling |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 16 |
| Pages of publication | 2781 - 2784 |
| a | 10.1162 ± 0.0001 Å |
| b | 11.0901 ± 0.0001 Å |
| c | 13.6419 ± 0.0001 Å |
| α | 96.557 ± 0.001° |
| β | 99.129 ± 0.001° |
| γ | 105.923 ± 0.001° |
| Cell volume | 1432.93 ± 0.02 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1314 |
| Weighted residual factors for all reflections included in the refinement | 0.1381 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
1507304.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 {}' |
1507304.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507304.cif |
| 53808 | 2012-04-20 | cif/ Adding structures of 1507304 via cif-deposit CGI script. |
1507304.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.