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Information card for entry 1562363
Preview
| Coordinates | 1562363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H30 Br N O2 |
|---|---|
| Calculated formula | C30 H30 Br N O2 |
| SMILES | [Br-].Oc1c(c2ccccc2cc1)c1c(O)ccc2c1cccc2.c1ccccc1C[N+](C)(C)C |
| Title of publication | The Crystal Structure of an Inclusion Complex of Benzyltrimethylammonium Bromide with (<i>R</i>)-(+)-1,1′-binaphthalene-2,2′-diol |
| Authors of publication | Marfo-OWUSU, Emmanuel; THOMPSON, Amber L. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2021 |
| Journal volume | 37 |
| Journal issue | 0 |
| Pages of publication | 19 - 20 |
| a | 10.5345 ± 0.0001 Å |
| b | 9.9038 ± 0.0001 Å |
| c | 12.7437 ± 0.0001 Å |
| α | 90° |
| β | 104.117 ± 0.0004° |
| γ | 90° |
| Cell volume | 1289.42 ± 0.02 Å3 |
| Cell temperature | 0 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for all reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections included in the refinement | 0.0465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0868 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1562363.cif |
| 264970 | 2021-05-05 | cif/ Adding structures of 1562363 via cif-deposit CGI script. |
1562363.cif |
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Users of the data should acknowledge the original authors of the
structural data.