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Information card for entry 7244792
Preview
| Coordinates | 7244792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H18 O |
|---|---|
| Calculated formula | C11 H18 O |
| SMILES | OC1(C2CC3CC1CC(C3)C2)C |
| Title of publication | Polymorphism and Solid-Solid Phase Transitions of Hydrogen Bonded 2-adamantanol and 2-methyl-2-adamantanol Compounds |
| Authors of publication | Salvatori, Alejandro; Négrier, Philippe; Massip, Stephane; Munoz-Duque, Antoni; Lloveras, Pol; Barrio, Maria; Tamarit, Josep Lluis |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 18.7366 ± 0.0002 Å |
| b | 9.0758 ± 0.0001 Å |
| c | 21.2147 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3607.55 ± 0.06 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274563 (current) | 2022-04-19 | cif/ Adding structures of 7244791, 7244792, 7244793, 7244794, 7244795, 7244796 via cif-deposit CGI script. |
7244792.cif |
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Users of the data should acknowledge the original authors of the
structural data.