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Information card for entry 2021615
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| Coordinates | 2021615.cif |
|---|---|
| Structure factors | 2021615.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dibutyl 5,5'-(pentane-3,3-diyl)bis(1<i>H</i>-pyrrole-5-carboxylate) |
|---|---|
| Formula | C23 H34 N2 O4 |
| Calculated formula | C23 H34 N2 O4 |
| SMILES | O=C(OCCCC)c1[nH]c(C(CC)(CC)c2[nH]c(cc2)C(=O)OCCCC)cc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of dibutyl 5,5′-(pentane-3,3-diyl)bis(1H-pyrrole-5-carboxylate) |
| Authors of publication | Wang, Haijing; Yin, Zhenming |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 711 |
| a | 14.358 ± 0.006 Å |
| b | 17.333 ± 0.007 Å |
| c | 38.902 ± 0.019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9681 ± 7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 70 |
| Hermann-Mauguin space group symbol | F d d d |
| Hall space group symbol | -F 2uv 2vw |
| Residual factor for all reflections | 0.1056 |
| Residual factor for significantly intense reflections | 0.0806 |
| Weighted residual factors for significantly intense reflections | 0.2339 |
| Weighted residual factors for all reflections included in the refinement | 0.2782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214937 (current) | 2019-05-04 | cif/ hkl/ Adding structures of 2021615 via cif-deposit CGI script. |
2021615.cif 2021615.hkl |
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Users of the data should acknowledge the original authors of the
structural data.