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Information card for entry 2239767
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| Coordinates | 2239767.cif |
|---|---|
| Structure factors | 2239767.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Bis(2-nitrophenyl)methane |
|---|---|
| Formula | C13 H10 N2 O4 |
| Calculated formula | C13 H10 N2 O4 |
| SMILES | O=N(=O)c1ccccc1Cc1ccccc1N(=O)=O |
| Title of publication | Bis(2-nitrophenyl)methane |
| Authors of publication | Janzen, Daron E.; Crepeau, Laura E.; Hageseth, Benjamin D.; Wollack, James W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o859 |
| a | 7.628 ± 0.003 Å |
| b | 8.34 ± 0.003 Å |
| c | 9.464 ± 0.004 Å |
| α | 103.544 ± 0.008° |
| β | 92.555 ± 0.007° |
| γ | 94.87 ± 0.007° |
| Cell volume | 581.9 ± 0.4 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 significantly intense reflections | 0.0475 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71075 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. |
2239767.cif 2239767.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239767.cif 2239767.hkl |
| 181316 | 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 2/23/97. |
2239767.cif 2239767.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. |
2239767.cif 2239767.hkl |
| 120018 | 2014-07-11 | cif/ hkl/ Adding structures of 2239767 via cif-deposit CGI script. |
2239767.cif 2239767.hkl |
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Users of the data should acknowledge the original authors of the
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