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Information card for entry 1542831
Preview
| Coordinates | 1542831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>S</i>)-9-methylheptacosane |
|---|---|
| Formula | C28 H58 |
| Calculated formula | C28 H58 |
| SMILES | CCCCCCCC[C@@H](CCCCCCCCCCCCCCCCCC)C |
| Title of publication | Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization |
| Authors of publication | Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew |
| Journal of publication | IUCrJ |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | 490 - 497 |
| a | 23.4884 ± 0.0013 Å |
| b | 4.93921 ± 0.0001 Å |
| c | 12.33521 ± 0.00059 Å |
| α | 90° |
| β | 109.295 ± 0.0024° |
| γ | 90° |
| Cell volume | 1350.68 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 2 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Diffraction radiation wavelength | 0.80105 Å |
| Diffraction radiation type | SynchrotronID31atESRF |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542831.cif |
| 178183 | 2016-03-13 | cif/ Adding structures of 1542826, 1542827, 1542828, 1542829, 1542830, 1542831, 1542832, 1542833, 1542834 via cif-deposit CGI script. |
1542831.cif |
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Users of the data should acknowledge the original authors of the
structural data.