Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7054163
Preview
| Coordinates | 7054163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | \7 |
|---|---|
| Chemical name | (2Z)-2-(4-benzylpyridinium-1-yl-3-carboxy-1-hydroxyprop-2-en-1-olate |
| Formula | C16 H13 N O4 |
| Calculated formula | C16 H13 N O4 |
| SMILES | [O-]C(=O)C(=C\C(=O)O)\[n+]1ccc(cc1)Cc1ccccc1 |
| Title of publication | Synthesis and solid-state supramolecular chemistry of a series of pyridinium-derived zwitterions |
| Authors of publication | Loots, Leigh; Haynes, Delia A.; Roex, Tanya le |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2014 |
| Journal volume | 38 |
| Journal issue | 7 |
| Pages of publication | 2778 |
| a | 15.1432 ± 0.0011 Å |
| b | 7.6866 ± 0.0005 Å |
| c | 22.3032 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2596.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180095 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/41. |
7054163.cif |
| 119494 | 2014-07-07 | cif/ Updating files of 7054154, 7054155, 7054156, 7054157, 7054158, 7054159, 7054160, 7054161, 7054162, 7054163 Original log message: Adding full bibliography for 7054154--7054163.cif. |
7054163.cif |
| 113071 | 2014-05-08 | cif/ Adding structures of 7054154, 7054155, 7054156, 7054157, 7054158, 7054159, 7054160, 7054161, 7054162, 7054163 via cif-deposit CGI script. |
7054163.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.