Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239439
Preview
| Coordinates | 2239439.cif |
|---|---|
| Structure factors | 2239439.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Dimethyl 2-nitrobiphenyl-4,4'-dicarboxylate |
|---|---|
| Formula | C16 H13 N O6 |
| Calculated formula | C16 H13 N O6 |
| SMILES | O(C)C(=O)c1cc(N(=O)=O)c(cc1)c1ccc(cc1)C(=O)OC |
| Title of publication | Dimethyl 2-nitrobiphenyl-4,4'-dicarboxylate |
| Authors of publication | Vieira, Vanessa C. M.; Golen, James A.; Rheingold, Arnold L.; Manke, David R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o371 |
| a | 20.3958 ± 0.0017 Å |
| b | 8.3334 ± 0.0006 Å |
| c | 18.9386 ± 0.0014 Å |
| α | 90° |
| β | 118.342 ± 0.007° |
| γ | 90° |
| Cell volume | 2833.1 ± 0.4 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239439.cif 2239439.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239439.cif 2239439.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239439.cif 2239439.hkl |
| 110722 | 2014-04-19 | cif/ hkl/ Adding structures of 2239439 via cif-deposit CGI script. |
2239439.cif 2239439.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.