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Information card for entry 1551742
Preview
| Coordinates | 1551742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H12 B N O5 S |
|---|---|
| Calculated formula | C7 H12 B N O5 S |
| SMILES | c1cc(c[n+](C)c1)B(O)O.S(=O)(=O)(C)[O-] |
| Title of publication | A Crystal Structure of Methanesulfonate Salt of 3-(N-Methyl)pyridinium Boronic Acid |
| Authors of publication | IWATSUKI, Satoshi; KANAMITSU, Yuki; DANJO, Hiroshi; ISHIHARA, Koji |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2011 |
| Journal volume | 27 |
| Pages of publication | 61 |
| a | 8.946 ± 0.0018 Å |
| b | 8.838 ± 0.0018 Å |
| c | 13.85 ± 0.003 Å |
| α | 90° |
| β | 105.28 ± 0.03° |
| γ | 90° |
| Cell volume | 1056.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0414 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216354 (current) | 2019-06-20 | cif/ Adding structures of 1551742 via cif-deposit CGI script. |
1551742.cif |
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