Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503284
Preview
| Coordinates | 4503284.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [2]2[4]3 |
|---|---|
| Formula | C48 H56 N6 O14 |
| Calculated formula | C48 H56 N6 O14 |
| SMILES | c1(c(c(=O)c2c(cc(cc2o1)O)O)O)c1cc(c(cc1)O)O.c1(c(c(c2c(cc(cc2o1)O)O)=O)O)c1cc(c(cc1)O)O.C1CN2CCN1CC2.C1CN2CCN1CC2.C1CN2CCN1CC2 |
| Title of publication | Assembling Extended Structures with Flavonoids |
| Authors of publication | Timmons, Daren J.; Pacheco, Matthew R.; Fricke, Kyle A.; Slebodnick, Carla |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 8 |
| Pages of publication | 2765 |
| a | 11.94 ± 0.03 Å |
| b | 12.84 ± 0.04 Å |
| c | 15.99 ± 0.02 Å |
| α | 98.57 ± 0.17° |
| β | 91.47 ± 0.15° |
| γ | 116.7 ± 0.3° |
| Cell volume | 2154 ± 11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.2093 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.521 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4503284.cif |
| 179563 | 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 4/50/32. |
4503284.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503284.cif |
| 41459 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503281, 4503282, 4503283, 4503284 via cif-deposit CGI script. |
4503284.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.