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Information card for entry 2311654
Preview
| Coordinates | 2311654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Dibutyl succinate |
|---|---|
| Formula | C12 H22 O4 |
| Calculated formula | C12 H22 O4 |
| SMILES | C(CCOC(=O)CCC(=O)OCCCC)C |
| Title of publication | Succinate esters: odd-even effects in melting points. |
| Authors of publication | Joseph, Sumy; Sathishkumar, Ranganathan |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | Pt 5 |
| Pages of publication | 839 - 846 |
| a | 10.64 ± 0.003 Å |
| b | 4.2351 ± 0.0012 Å |
| c | 15.758 ± 0.003 Å |
| α | 90° |
| β | 112.61 ± 0.014° |
| γ | 90° |
| Cell volume | 655.5 ± 0.3 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246070 (current) | 2019-12-26 | cif/ Adding structures of 2311651, 2311652, 2311653, 2311654, 2311655, 2311656 via cif-deposit CGI script. |
2311654.cif |
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