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Information card for entry 2239381
Preview
| Coordinates | 2239381.cif |
|---|---|
| Structure factors | 2239381.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Dimethyl 2,2'-dinitrobiphenyl-4,4'-dicarboxylate |
|---|---|
| Formula | C16 H12 N2 O8 |
| Calculated formula | C16 H12 N2 O8 |
| SMILES | O(C)C(=O)c1cc(N(=O)=O)c(cc1)c1c(N(=O)=O)cc(cc1)C(=O)OC |
| Title of publication | Dimethyl 2,2'-dinitrobiphenyl-4,4'-dicarboxylate |
| Authors of publication | Lehane, Ryan L.; 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 | o305 |
| a | 8.052 ± 0.0005 Å |
| b | 10.4193 ± 0.0007 Å |
| c | 10.531 ± 0.0011 Å |
| α | 108.423 ± 0.004° |
| β | 95.142 ± 0.004° |
| γ | 111.617 ± 0.003° |
| Cell volume | 757.71 ± 0.11 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0442 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239381.cif 2239381.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239381.cif 2239381.hkl |
| 181312 | 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 2/23/93. |
2239381.cif 2239381.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. |
2239381.cif 2239381.hkl |
| 110664 | 2014-04-19 | cif/ hkl/ Adding structures of 2239381 via cif-deposit CGI script. |
2239381.cif 2239381.hkl |
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Users of the data should acknowledge the original authors of the
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