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Information card for entry 4512627
Preview
| Coordinates | 4512627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H17 B10 N O |
|---|---|
| Calculated formula | C8 H17 B10 N O |
| SMILES | [BH]1234[CH]567[BH]89%10[C]%11%12%13([BH]%1458[BH]58%11[BH]%11%15%12[BH]%129%13[BH]3%15([BH]28%11[BH]16%145)[BH]47%10%12)[C@H](O)c1ccccn1 |
| Title of publication | Is Molecular Chirality Connected to Supramolecular Chirality? The Particular Case of Chiral 2-Pyridyl Alcohols |
| Authors of publication | Tsang, Min Ying; Di Salvo, Florencia; Teixidor, Francesc; Viñas, Clara; Planas, José Giner; Choquesillo-Lazarte, Duane; Vanthuyne, Nicolas |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 2 |
| Pages of publication | 935 |
| a | 10.3272 ± 0.0009 Å |
| b | 6.7086 ± 0.0008 Å |
| c | 10.3847 ± 0.0008 Å |
| α | 90° |
| β | 104.836 ± 0.004° |
| γ | 90° |
| Cell volume | 695.48 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179674 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/26. |
4512627.cif |
| 132764 | 2015-03-04 | cif/ Updating files of 4512623, 4512624, 4512625, 4512626, 4512627, 4512628, 4512629, 4512630, 4512631, 4512632 Original log message: Adding full bibliography for 4512623--4512632.cif. |
4512627.cif |
| 130363 | 2015-02-04 | cif/ Adding structures of 4512623, 4512624, 4512625, 4512626, 4512627, 4512628, 4512629, 4512630, 4512631, 4512632 via cif-deposit CGI script. |
4512627.cif |
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Users of the data should acknowledge the original authors of the
structural data.