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Information card for entry 4512628
Preview
| Coordinates | 4512628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H17 B10 N O |
|---|---|
| Calculated formula | C8 H17 B10 N O |
| SMILES | OC(c1ncccc1)[C]1234[BH]567[BH]891[BH]1%106[CH]6%11%12[BH]%1371[BH]125[BH]26%13[BH]541[BH]138[BH]9%10%11[BH]%12251 |
| 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 | 17.4673 ± 0.0005 Å |
| b | 10.1711 ± 0.0003 Å |
| c | 25.4393 ± 0.0009 Å |
| α | 90° |
| β | 99.234 ± 0.0012° |
| γ | 90° |
| Cell volume | 4461 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1422 |
| Weighted residual factors for all reflections included in the refinement | 0.1582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4512628.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. |
4512628.cif |
| 130363 | 2015-02-04 | cif/ Adding structures of 4512623, 4512624, 4512625, 4512626, 4512627, 4512628, 4512629, 4512630, 4512631, 4512632 via cif-deposit CGI script. |
4512628.cif |
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Users of the data should acknowledge the original authors of the
structural data.