Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516913
Preview
| Coordinates | 4516913.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H20 N4 O8 S2 |
|---|---|
| Calculated formula | C24 H20 N4 O8 S2 |
| SMILES | c1(c(c2c(c(c(cc2)N(=O)=O)NS(=O)(=O)c2ccc(cc2)C)cc1)NS(=O)(=O)c1ccc(cc1)C)N(=O)=O |
| Title of publication | Synthesis of Salts of 1,2,5,6- and 1,4,5,8-Naphthalenetetramine. |
| Authors of publication | Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D. |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 9 |
| Pages of publication | 6023 - 6030 |
| a | 25.456 ± 0.0003 Å |
| b | 5.6041 ± 0.0001 Å |
| c | 16.3636 ± 0.0002 Å |
| α | 90° |
| β | 97.0043 ± 0.0004° |
| γ | 90° |
| Cell volume | 2316.98 ± 0.06 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0324 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239628 (current) | 2019-11-24 | cif/ Adding structures of 4516913 via cif-deposit CGI script. |
4516913.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.