Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511521
Preview
| Coordinates | 4511521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H22 N2 O4 |
|---|---|
| Calculated formula | C23 H22 N2 O4 |
| SMILES | [O-]C(=O)/C=C/c1cc(N(=O)=O)ccc1.[NH2+](Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Cation-Induced Supramolecular Isomerism in the Hydrogen-Bonded Network of Secondary Ammonium Monocarboxylate Salts: A New Class of Organo Gelator and Their Structures |
| Authors of publication | Trivedi, Darshak R.; Dastidar, Parthasarathi |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 2114 |
| a | 6.03 ± 0.002 Å |
| b | 11.418 ± 0.004 Å |
| c | 15.165 ± 0.006 Å |
| α | 102.599 ± 0.007° |
| β | 96.607 ± 0.007° |
| γ | 90.049 ± 0.009° |
| Cell volume | 1011.8 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0942 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1298 |
| Weighted residual factors for all reflections included in the refinement | 0.1528 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179662 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15. |
4511521.cif |
| 118639 | 2014-06-30 | cif/ Adding structures of 4511521 via cif-deposit CGI script. |
4511521.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.