Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7208096
Preview
| Coordinates | 7208096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 N O3 S |
|---|---|
| Calculated formula | C20 H21 N O3 S |
| SMILES | c1ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-].c1ccc(cc1)[C@@H](C)[NH3+] |
| Title of publication | Dependence of solid-state optical properties on binding groups in biphenyl acid/amine supramolecular organic complexes |
| Authors of publication | Okuno, Takahiro; Sakoda, Yumeko; Kinuta, Takafumi; Sato, Tomohiro; Tokutome, Hayato; Tajima, Nobuo; Nakano, Yoko; Fujiki, Michiya; Kuroda, Reiko; Imai, Yoshitane |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 14 |
| Pages of publication | 4819 |
| a | 7.357 ± 0.002 Å |
| b | 6.1288 ± 0.0017 Å |
| c | 20.081 ± 0.006 Å |
| α | 90° |
| β | 91.129 ± 0.005° |
| γ | 90° |
| Cell volume | 905.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208096.cif |
| 180411 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/80. |
7208096.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208096.cif |
| 62790 | 2012-07-09 | cif/ Adding structures of 7208094, 7208095, 7208096, 7208097 via cif-deposit CGI script. |
7208096.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.