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Information card for entry 3500096
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| Coordinates | 3500096.cif |
|---|---|
| Structure factors | 3500096.hkl |
| Common name | 3(nitrophenyl)boronic acid |
|---|---|
| Formula | C6 H6 B N O4 |
| Calculated formula | C6 H6 B N O4 |
| Title of publication | 3(nitrophenyl)boronic acid |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2020 |
| a | 8.1432 ± 0.0002 Å |
| b | 7.6307 ± 0.0002 Å |
| c | 12.1977 ± 0.0003 Å |
| α | 90° |
| β | 104.147 ± 0.001° |
| γ | 90° |
| Cell volume | 734.96 ± 0.03 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150.15 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 | 0.0441 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247092 (current) | 2020-01-22 | cif/ hkl/ Adding structures of 3500096 via cif-deposit CGI script. |
3500096.cif 3500096.hkl |
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Users of the data should acknowledge the original authors of the
structural data.