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Information card for entry 7202981
Preview
| Coordinates | 7202981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5,5-Dimethyl-3,3-dinitro-2,2-bipyridine-1,1-dioxide |
|---|---|
| Chemical name | 5,5-Dimethyl-3,3-dinitro-2,2-bipyridine-1,1-dioxide |
| Formula | C12 H10 N4 O6 |
| Calculated formula | C12 H10 N4 O6 |
| SMILES | O=n1c(c2c(cc(cn2=O)C)N(=O)=O)c(cc(c1)C)N(=O)=O |
| Title of publication | A competition between O⋯N and O⋯C through space interactions in the crystal structures of 3,3′-dinitro-2,2′-bipyridine N-oxides and N,N′-dioxides |
| Authors of publication | O'Leary, Jane; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 941 |
| a | 12.044 ± 0.004 Å |
| b | 7.544 ± 0.003 Å |
| c | 15.093 ± 0.005 Å |
| α | 90° |
| β | 108.48 ± 0.003° |
| γ | 90° |
| Cell volume | 1300.6 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1499 |
| Weighted residual factors for all reflections included in the refinement | 0.1537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180360 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/29. |
7202981.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202981.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202981.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202981.cif |
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