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Information card for entry 7202978
Preview
| Coordinates | 7202978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 3,3'-dinitro-2,2'-bipyridine-1-oxide |
|---|---|
| Chemical name | 3,3'-dinitro-2,2'-bipyridine-1-oxide |
| Formula | C10 H6 N4 O5 |
| Calculated formula | C10 H6 N4 O5 |
| SMILES | O=n1c(c(N(=O)=O)ccc1)c1ncccc1N(=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 | 9.873 ± 0.002 Å |
| b | 10.671 ± 0.002 Å |
| c | 10.578 ± 0.002 Å |
| α | 90° |
| β | 104.58 ± 0.03° |
| γ | 90° |
| Cell volume | 1078.6 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7202978.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7202978.cif |
| 180360 | 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. |
7202978.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202978.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202978.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. |
7202978.cif |
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Users of the data should acknowledge the original authors of the
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