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Information card for entry 2239481
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| Coordinates | 2239481.cif |
|---|---|
| Structure factors | 2239481.hkl |
| Original paper (by DOI) | HTML |
| Common name | 4-Nitrophthalonitrile |
|---|---|
| Chemical name | 4-Nitrobenzene-1,2-dicarbonitrile |
| Formula | C8 H3 N3 O2 |
| Calculated formula | C8 H3 N3 O2 |
| SMILES | O=N(=O)c1ccc(c(c1)C#N)C#N |
| Title of publication | 4-Nitrophthalonitrile |
| Authors of publication | Jan, Chin Yee; Shamsudin, Norzianah Binti Haji; Tan, Ai Ling; Young, David J.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o323 |
| a | 12.8642 ± 0.0003 Å |
| b | 9.2013 ± 0.0002 Å |
| c | 13.2578 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1569.29 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0313 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2239481.cif 2239481.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. |
2239481.cif 2239481.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. |
2239481.cif 2239481.hkl |
| 110764 | 2014-04-19 | cif/ hkl/ Adding structures of 2239481 via cif-deposit CGI script. |
2239481.cif 2239481.hkl |
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