Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504928
Preview
| Coordinates | 1504928.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H37 N5 O11 |
|---|---|
| Calculated formula | C40 H37 N5 O11 |
| SMILES | C1(=O)Nc2c(c(C(=O)Nc3c(c(C(=O)Nc4c(c(C(=O)Nc5c(c(C(=O)Nc6c(c1ccc6)OC)ccc5)OC)ccc4)OC)ccc3)OC)ccc2)OC.O |
| Title of publication | Crystallographic evidence of an unusual, pentagon-shaped folding pattern in a circular aromatic pentamer. |
| Authors of publication | Qin, Bo; Chen, Xiuying; Fang, Xiao; Shu, Yingying; Yip, Yeow Kwan; Yan, Yan; Pan, Siyan; Ong, Wei Qiang; Ren, Changliang; Su, Haibin; Zeng, Huaqiang |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 22 |
| Pages of publication | 5127 - 5130 |
| a | 7.6615 ± 0.0004 Å |
| b | 11.4272 ± 0.0007 Å |
| c | 21.1873 ± 0.0012 Å |
| α | 88.793 ± 0.001° |
| β | 80.147 ± 0.001° |
| γ | 76.291 ± 0.001° |
| Cell volume | 1775.14 ± 0.17 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.1335 |
| Residual factor for significantly intense reflections | 0.0908 |
| Weighted residual factors for significantly intense reflections | 0.1737 |
| Weighted residual factors for all reflections included in the refinement | 0.1924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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. |
1504928.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 {}' |
1504928.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504928.cif |
| 42471 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504928 via cif-deposit CGI script. |
1504928.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.