Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4506479
Preview
| Coordinates | 4506479.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H19 N5 O7 |
|---|---|
| Calculated formula | C25 H19 N5 O7 |
| SMILES | c1([nH]c2ccccc2[nH+]1)NCc1c(ccc2c1cccc2)O.c1c(cc(cc1N(=O)=O)N(=O)=O)C(=O)[O-] |
| Title of publication | Charge-Assisted Complexation of Anions of Different Dimensionality by Benzimidazole-Based Receptors Bearing -OH Functionality |
| Authors of publication | Gogoi, Abhijit; Das, Gopal |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 4012 |
| a | 7.5534 ± 0.0007 Å |
| b | 12.6592 ± 0.0011 Å |
| c | 24.36 ± 0.002 Å |
| α | 83.284 ± 0.005° |
| β | 86.424 ± 0.006° |
| γ | 84.813 ± 0.006° |
| Cell volume | 2300.7 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1619 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.96 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506479.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4506479.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506479.cif |
| 66191 | 2012-09-09 | cif/ Adding structures of 4506472, 4506473, 4506474, 4506475, 4506476, 4506477, 4506478, 4506479, 4506480 via cif-deposit CGI script. |
4506479.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.