Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4505716
Preview
| Coordinates | 4505716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H36 N2 O4 |
|---|---|
| Calculated formula | C42 H36 N2 O4 |
| SMILES | O=C(Nc1ccc(cc1)CCc1ccc(NC(=O)c2c(cccc2)OCc2ccccc2)cc1)c1ccccc1OCc1ccccc1 |
| Title of publication | Interplay of Weak Interactions and Structural Features in the Solid State Self-Assembly of Symmetric Diamides |
| Authors of publication | Feng, Zheng; Fan, Ailong; Valiyaveettil, Suresh; Vittal, Jagadese J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 555 |
| a | 22.47 ± 0.002 Å |
| b | 9.0645 ± 0.0008 Å |
| c | 19.9526 ± 0.0018 Å |
| α | 90° |
| β | 123.935 ± 0.002° |
| γ | 90° |
| Cell volume | 3371.7 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1067 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1511 |
| Weighted residual factors for all reflections included in the refinement | 0.1724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505716.cif |
| 179593 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57. |
4505716.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 {}' |
4505716.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505716.cif |
| 53712 | 2012-04-20 | cif/ Adding structures of 4505716 via cif-deposit CGI script. |
4505716.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.