Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7219125
Preview
| Coordinates | 7219125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H26 B2 N2 O8 |
|---|---|
| Calculated formula | C16 H26 B2 N2 O8 |
| SMILES | B(O)(O)c1ccc(B(O)O)cc1.[NH2+]1[C@H](C(=O)[O-])CCC1.[NH2+]1[C@H](C(=O)[O-])CCC1 |
| Title of publication | On molecular complexes derived from amino acids and nicotinamides in combination with boronic acids |
| Authors of publication | Hernández-Paredes, Javier; Olvera-Tapia, Ana L.; Arenas-García, Jenniffer I.; Höpfl, Herbert; Morales-Rojas, Hugo; Herrera-Ruiz, Dea; Gonzaga-Morales, Ana I.; Rodríguez-Fragoso, Lourdes |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 28 |
| Pages of publication | 5166 |
| a | 6.894 ± 0.0011 Å |
| b | 7.6323 ± 0.0012 Å |
| c | 9.9174 ± 0.0015 Å |
| α | 79.286 ± 0.002° |
| β | 71.221 ± 0.002° |
| γ | 81.683 ± 0.002° |
| Cell volume | 483.41 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219125.cif |
| 180522 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/91. |
7219125.cif |
| 143456 | 2015-07-11 | cif/ Updating files of 7219125, 7219126, 7219127, 7219128, 7219129, 7219130, 7219131, 7219132 Original log message: Adding full bibliography for 7219125--7219132.cif. |
7219125.cif |
| 128861 | 2014-12-20 | cif/ Adding structures of 7219125, 7219126, 7219127, 7219128, 7219129, 7219130, 7219131, 7219132 via cif-deposit CGI script. |
7219125.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.