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Information card for entry 2241431
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| Coordinates | 2241431.cif |
|---|---|
| Structure factors | 2241431.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Nitrobenzoic acid‒<i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethyl)ethanediamide (2/1) |
|---|---|
| Formula | C28 H24 N6 O10 |
| Calculated formula | C28 H24 N6 O10 |
| SMILES | C(=O)(C(=O)NCc1cnccc1)NCc1cnccc1.OC(=O)c1ccc(N(=O)=O)cc1.C(=O)(c1ccc(N(=O)=O)cc1)O |
| Title of publication | A 2:1 co-crystal of <i>p</i>-nitrobenzoic acid and <i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethyl)ethanediamide: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Syed, Sabrina; Halim, Siti Nadiah Abdul; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 76 - 82 |
| a | 6.6981 ± 0.0004 Å |
| b | 6.9988 ± 0.0004 Å |
| c | 14.177 ± 0.0009 Å |
| α | 91.07 ± 0.005° |
| β | 92.131 ± 0.005° |
| γ | 96.602 ± 0.005° |
| Cell volume | 659.56 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0508 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181915 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241431.cif 2241431.hkl |
| 176641 | 2016-02-17 | cif/ Updating files of 2241431 Original log message: Adding full bibliography for 2241431.cif. |
2241431.cif 2241431.hkl |
| 176588 | 2016-02-17 | cif/ Updating files of 2241431 Original log message: Adding full bibliography for 2241431.cif. |
2241431.cif 2241431.hkl |
| 171642 | 2015-12-20 | cif/ hkl/ Adding structures of 2241431 via cif-deposit CGI script. |
2241431.cif 2241431.hkl |
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