Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504517
Preview
| Coordinates | 1504517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H44 N2 O5 |
|---|---|
| Calculated formula | C42 H44 N2 O5 |
| SMILES | c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].c1(ccccc1)[C@@H]([NH3+])[C@@H](c1ccccc1)[NH3+].c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].c1(ccccc1)[C@H]([NH3+])[C@H](c1ccccc1)[NH3+].OCCCCCC.OCCCCCC |
| Title of publication | Tuning mechanism in a two-component columnar host system composed of 1,2-diphenylethylenediamine and 1,1'-binaphthyl-2,2'-dicarboxylic acid. |
| Authors of publication | Imai, Yoshitane; Kawaguchi, Kakuhiro; Murata, Katuzo; Sato, Tomohiro; Kuroda, Reiko; Matsubara, Yoshio |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 3 |
| Pages of publication | 469 - 471 |
| a | 10.468 ± 0.001 Å |
| b | 10.849 ± 0.001 Å |
| c | 29.562 ± 0.003 Å |
| α | 90° |
| β | 95.784 ± 0.002° |
| γ | 90° |
| Cell volume | 3340.2 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1319 |
| Residual factor for significantly intense reflections | 0.0831 |
| Weighted residual factors for significantly intense reflections | 0.1592 |
| Weighted residual factors for all reflections included in the refinement | 0.1808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1504517.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. |
1504517.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504517.cif |
| 42133 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504517, 1504518 via cif-deposit CGI script. |
1504517.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.