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Information card for entry 2241576
Preview
| Coordinates | 2241576.cif |
|---|---|
| Structure factors | 2241576.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methylbenzoic acid‒\ <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)ethanediamide (2/1) |
|---|---|
| Formula | C30 H30 N4 O6 |
| Calculated formula | C30 H30 N4 O6 |
| SMILES | C(=O)(c1c(C)cccc1)O.O=C(C(=O)NCc1ccncc1)NCc1ccncc1.C(=O)(c1ccccc1C)O |
| Title of publication | A 2:1 co-crystal of 2-methylbenzoic acid and <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)ethanediamide: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Syed, Sabrina; Jotani, Mukesh M.; Halim, Siti Nadiah Abdul; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 391 - 398 |
| a | 6.8948 ± 0.0005 Å |
| b | 9.7219 ± 0.0005 Å |
| c | 9.9621 ± 0.0007 Å |
| α | 82.971 ± 0.005° |
| β | 81.638 ± 0.006° |
| γ | 85.686 ± 0.005° |
| Cell volume | 654.58 ± 0.08 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 | 0.0577 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241576.cif 2241576.hkl |
| 176807 | 2016-02-21 | cif/ hkl/ Adding structures of 2241576 via cif-deposit CGI script. |
2241576.cif 2241576.hkl |
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Users of the data should acknowledge the original authors of the
structural data.