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Information card for entry 7216778
Preview
| Coordinates | 7216778.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Isopropanol |
|---|---|
| Formula | C3 H8 O |
| Calculated formula | C3 H8 O |
| SMILES | OC(C)C |
| Title of publication | Low-temperature and high-pressure polymorphs of isopropyl alcohol |
| Authors of publication | Ridout, Joe; Probert, Michael R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 32 |
| Pages of publication | 7397 |
| a | 6.542 ± 0.003 Å |
| b | 13.415 ± 0.014 Å |
| c | 14.469 ± 0.011 Å |
| α | 90° |
| β | 99.79 ± 0.02° |
| γ | 90° |
| Cell volume | 1251.3 ± 1.7 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 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 | 0.0718 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216778.cif |
| 180498 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67. |
7216778.cif |
| 121635 | 2014-08-08 | cif/ Updating files of 7216777, 7216778 Original log message: Adding full bibliography for 7216777--7216778.cif. |
7216778.cif |
| 118162 | 2014-06-26 | cif/ Adding structures of 7216777, 7216778 via cif-deposit CGI script. |
7216778.cif |
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Users of the data should acknowledge the original authors of the
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