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Information card for entry 4512629
Preview
| Coordinates | 4512629.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H17 B10 N O |
|---|---|
| Calculated formula | C8 H17 B10 N O |
| SMILES | O[C@@H](c1ncccc1)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%15%16[BH]%17%18%11[BH]%111([BH]2%14%17[BH]35%15[BH]7%10%13%16)[BH]8%12%18[BH]469%11 |
| 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 | 6.9604 ± 0.0006 Å |
| b | 8.9624 ± 0.0008 Å |
| c | 21.6124 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1348.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| 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. |
4512629.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. |
4512629.cif |
| 130363 | 2015-02-04 | cif/ Adding structures of 4512623, 4512624, 4512625, 4512626, 4512627, 4512628, 4512629, 4512630, 4512631, 4512632 via cif-deposit CGI script. |
4512629.cif |
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Users of the data should acknowledge the original authors of the
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