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Information card for entry 7231758
Preview
| Coordinates | 7231758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H16 O2 |
|---|---|
| Calculated formula | C8 H16 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 | 9.173 ± 0.003 Å |
| b | 5.6554 ± 0.0017 Å |
| c | 17.357 ± 0.005 Å |
| α | 90° |
| β | 104.928 ± 0.003° |
| γ | 90° |
| Cell volume | 870 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0546 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
7231758.cif |
| 211800 | 2018-11-06 | cif/ Adding structures of 7231754, 7231755, 7231756, 7231757, 7231758, 7231759, 7231760, 7231761, 7231762 via cif-deposit CGI script. |
7231758.cif |
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Users of the data should acknowledge the original authors of the
structural data.