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Information card for entry 2240791
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| Coordinates | 2240791.cif |
|---|---|
| Structure factors | 2240791.hkl |
| Original paper (by DOI) | HTML |
| Common name | Bis(prop-2-yn-1-yl) 5-nitroisophthalate |
|---|---|
| Chemical name | Bis(prop-2-yn-1-yl) 5-nitrobenzene-1,3-dicarboxylate |
| Formula | C14 H9 N O6 |
| Calculated formula | C14 H9 N O6 |
| SMILES | c1(cc(cc(c1)C(=O)OCC#C)C(=O)OCC#C)N(=O)=O |
| Title of publication | Crystal structure of bis(prop-2-yn-1-yl) 5-nitroisophthalate |
| Authors of publication | Ezhilarasi, K. S.; Selvarani, Sivasamy; Rajakumar, Perumal; Revathi, B. K.; Usha, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o435 |
| a | 6.679 ± 0.005 Å |
| b | 11.679 ± 0.005 Å |
| c | 16.503 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1287.3 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.1355 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.726 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240791.cif 2240791.hkl |
| 137552 | 2015-05-30 | cif/ hkl/ Adding structures of 2240791 via cif-deposit CGI script. |
2240791.cif 2240791.hkl |
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Users of the data should acknowledge the original authors of the
structural data.