Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019383
Preview
| Coordinates | 2019383.cif |
|---|---|
| Structure factors | 2019383.hkl |
| Original IUCr paper | HTML |
| Common name | Benzamidinium 3,4,5-trimethoxybenzoate monohydrate |
|---|---|
| Chemical name | [Amino(phenyl)methylidene]azanium 3,4,5-trimethoxybenzoate monohydrate |
| Formula | C17 H22 N2 O6 |
| Calculated formula | C17 H22 N2 O6 |
| SMILES | [NH2+]=C(N)c1ccccc1.O=C([O-])c1cc(OC)c(OC)c(OC)c1.O |
| Title of publication | Supramolecular association in proton-transfer adducts containing benzamidinium cations. III. Three molecular salts of 3-methoxy-, 4-methoxy- and 3,4,5-trimethoxybenzoates with benzamidine |
| Authors of publication | Portalone, Gustavo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | 225 - 229 |
| a | 22.8771 ± 0.0015 Å |
| b | 7.8631 ± 0.0003 Å |
| c | 23.1789 ± 0.0013 Å |
| α | 90° |
| β | 117.515 ± 0.008° |
| γ | 90° |
| Cell volume | 3697.9 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0911 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1211 |
| Weighted residual factors for all reflections included in the refinement | 0.1342 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181863 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/93. |
2019383.cif 2019383.hkl |
| 180861 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/93. |
2019383.cif 2019383.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019383.cif 2019383.hkl |
| 104733 | 2014-03-11 | cif/ hkl/ Adding structures of 2019381, 2019382, 2019383 via cif-deposit CGI script. |
2019383.cif 2019383.hkl |
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.