Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4517014
Preview
| Coordinates | 4517014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 Br N3 O4 S |
|---|---|
| Calculated formula | C14 H14 Br N3 O4 S |
| SMILES | Brc1nc(c2n(C)c3c([n+]2C)cccc3)ccc1.S(=O)(=O)(O)[O-] |
| Title of publication | Benzimidazolines Convert Sulfur Dioxide to Bisulfate at Room Temperature and Atmospheric Pressure Utilizing Aerial Oxygen |
| Authors of publication | Mehrotra, Sonam; Raje, Sakthi; Jain, Anant Kumar; Angamuthu, Raja |
| Journal of publication | ACS Sustainable Chemistry & Engineering |
| Year of publication | 2017 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | 6322 |
| a | 7.907 ± 0.005 Å |
| b | 8.536 ± 0.005 Å |
| c | 11.911 ± 0.005 Å |
| α | 83.119 ± 0.005° |
| β | 78.561 ± 0.005° |
| γ | 83.567 ± 0.005° |
| Cell volume | 779.1 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1456 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.249 |
| 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. |
4517014.cif |
| 239696 | 2019-11-24 | cif/ Adding structures of 4517014 via cif-deposit CGI script. |
4517014.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.