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Information card for entry 8106960
Preview
| Coordinates | 8106960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H31 B N2 S |
|---|---|
| Calculated formula | C32 H31 B N2 S |
| SMILES | S(Cc1ccccc1)C(=[NH2+])N.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of 2-benzylisothiouronium tetraphenylborate, C32H31BN2S |
| Authors of publication | Mostafa, Gamal A. E.; Ghabbour, Hazem A.; Abdel-Aziz, Hatem A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 2 |
| Pages of publication | 631 - 633 |
| a | 8.7214 ± 0.0004 Å |
| b | 15.4388 ± 0.0007 Å |
| c | 20.1249 ± 0.001 Å |
| α | 90° |
| β | 92.176 ± 0.002° |
| γ | 90° |
| Cell volume | 2707.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0908 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1406 |
| Weighted residual factors for all reflections included in the refinement | 0.1588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282011 (current) | 2023-03-23 | cif/ Adding structures of 8106960 via cif-deposit CGI script. |
8106960.cif |
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Users of the data should acknowledge the original authors of the
structural data.