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Information card for entry 7245739
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| Coordinates | 7245739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Mineral name | Propanal |
|---|---|
| Formula | C3 H6 O |
| Calculated formula | C3 H6 O |
| Title of publication | The crystal structure, thermal expansion and far-IR spectrum of propanal (CH<sub>3</sub>CH<sub>2</sub>CHO) determined using powder X-ray diffraction, neutron scattering, periodic DFT and synchrotron techniques. |
| Authors of publication | Maynard-Casely, Helen E; Yevstigneyev, Nikita S.; Duyker, Samuel G.; Ennis, Courtney |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2021 |
| Journal volume | 24 |
| Journal issue | 1 |
| Pages of publication | 122 - 128 |
| a | 8.9833 ± 0.0006 Å |
| b | 4.2238 ± 0.0002 Å |
| c | 9.4734 ± 0.0006 Å |
| α | 90° |
| β | 97.508 ± 0.006° |
| γ | 90° |
| Cell volume | 356.37 ± 0.04 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Diffraction radiation wavelength | 0.709406 Å |
| Diffraction radiation type | Mokα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278853 (current) | 2022-10-28 | cif/ Adding structures of 7245739 via cif-deposit CGI script. |
7245739.cif |
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Users of the data should acknowledge the original authors of the
structural data.