Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4510427
Preview
| Coordinates | 4510427.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H18 Cl N O2 |
|---|---|
| Calculated formula | C16 H18 Cl N O2 |
| SMILES | O=C([O-])Cc1cccc(Cl)c1.C[C@@H]([NH3+])c1ccccc1 |
| Title of publication | Crystal Engineering Approach toward Selective Formation of an Asymmetric Supramolecular Synthon in Primary Ammonium Monocarboxylate (PAM) Salts and Their Gelation Studies |
| Authors of publication | Adalder, Tapas Kumar; Dastidar, Parthasarathi |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2254 |
| a | 6.488 ± 0.0003 Å |
| b | 12.0928 ± 0.0006 Å |
| c | 20.1117 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1577.93 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0551 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.16 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510427.cif |
| 179651 | 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 4/51/04. |
4510427.cif |
| 115649 | 2014-06-05 | cif/ Updating files of 4510410, 4510411, 4510412, 4510413, 4510414, 4510415, 4510416, 4510417, 4510418, 4510419, 4510420, 4510421, 4510422, 4510423, 4510424, 4510425, 4510426, 4510427, 4510428, 4510429, 4510430, 4510431, 4510432, 4510433, 4510434, 4510435, 4510436, 4510437, 4510438, 4510439, 4510440, 4510441 Original log message: Adding full bibliography for 4510410--4510441.cif. |
4510427.cif |
| 109581 | 2014-04-17 | cif/ Adding structures of 4510410, 4510411, 4510412, 4510413, 4510414, 4510415, 4510416, 4510417, 4510418, 4510419, 4510420, 4510421, 4510422, 4510423, 4510424, 4510425, 4510426, 4510427, 4510428, 4510429, 4510430, 4510431, 4510432, 4510433, 4510434, 4510435, 4510436, 4510437, 4510438, 4510439, 4510440, 4510441 via cif-deposit CGI script. |
4510427.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.