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Information card for entry 7231755
Preview
| Coordinates | 7231755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H24 O2 |
|---|---|
| Calculated formula | C12 H24 O2 |
| Title of publication | Structure determination of fatty acid ester biofuels via in situ cryocrystallisation and single crystal X-ray diffraction |
| Authors of publication | Prathapa, Siriyara Jagannatha; Slabbert, Cara; Fernandes, Manuel A.; Lemmerer, Andreas |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 1 |
| Pages of publication | 41 |
| a | 5.568 ± 0.0016 Å |
| b | 7.214 ± 0.002 Å |
| c | 31.782 ± 0.009 Å |
| α | 89.956 ± 0.006° |
| β | 85.324 ± 0.004° |
| γ | 89.866 ± 0.004° |
| Cell volume | 1272.4 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0791 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1456 |
| Weighted residual factors for all reflections included in the refinement | 0.159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223517 (current) | 2019-11-07 | cif/ Updating files of 7231754, 7231755, 7231756, 7231757, 7231758, 7231759, 7231760, 7231761, 7231762 Original log message: Adding full bibliography for 7231754--7231762.cif. |
7231755.cif |
| 211800 | 2018-11-06 | cif/ Adding structures of 7231754, 7231755, 7231756, 7231757, 7231758, 7231759, 7231760, 7231761, 7231762 via cif-deposit CGI script. |
7231755.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.