Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506548
Preview
| Coordinates | 1506548.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H66 Cl N11 O15 |
|---|---|
| Calculated formula | C64 H66 Cl N11 O15 |
| SMILES | Cl(=O)(=O)(=O)[O-].O1CCN2CCOc3ccccc3CN(CCN(CC[NH+](Cc3c1cccc3)Cc1c3ccccc3cc3ccccc13)CCN(Cc1c(OCC2)cccc1)c1c(N(=O)=O)cc(N(=O)=O)cc1)c1c(N(=O)=O)cc(N(=O)=O)cc1.N#CC.N#CC |
| Title of publication | Attachment of electron-withdrawing 2,4-dinitrobenzene groups to a cryptand-based receptor for Cu(II)/H+ specific exciplex and monomer emissions. |
| Authors of publication | Bag, Bamaprasad; Bharadwaj, Parimal K. |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 8 |
| Pages of publication | 1573 - 1576 |
| a | 13.143 ± 0.005 Å |
| b | 13.52 ± 0.005 Å |
| c | 18.853 ± 0.005 Å |
| α | 85.665 ± 0.005° |
| β | 71.885 ± 0.005° |
| γ | 76.671 ± 0.005° |
| Cell volume | 3098.2 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1073 |
| Residual factor for significantly intense reflections | 0.0729 |
| Weighted residual factors for significantly intense reflections | 0.1865 |
| Weighted residual factors for all reflections included in the refinement | 0.2147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506548.cif |
| 176729 | 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. |
1506548.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506548.cif |
| 50393 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506546, 1506547, 1506548, 1506549 via cif-deposit CGI script. |
1506548.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.