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Information card for entry 1560270
Preview
| Coordinates | 1560270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Benzyltrimethylammonium Chloride complex with rac-1,1'-Bi-2-naphthol |
|---|---|
| Formula | C30 H30 Cl N O2 |
| Calculated formula | C30 H30 Cl N O2 |
| SMILES | [Cl-].Oc1c(c2c3c(ccc2O)cccc3)c2ccccc2cc1.[N+](C)(Cc1ccccc1)(C)C |
| Title of publication | Crystal Structure of a Benzyltrimethylammonium Chloride Complex with <i>rac</i>-1,1′-Bi-2-naphthol: The Generation of Weak Interactions by the Influence of a Benzyl Group |
| 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 | 1 - 2 |
| a | 9.9157 ± 0.0001 Å |
| b | 10.1069 ± 0.0001 Å |
| c | 13.5253 ± 0.0002 Å |
| α | 78.6034 ± 0.0005° |
| β | 69.679 ± 0.0005° |
| γ | 89.5945 ± 0.0005° |
| Cell volume | 1243.24 ± 0.03 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for all reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9879 |
| 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. |
1560270.cif |
| 261771 | 2021-02-05 | cif/ Adding structures of 1560270 via cif-deposit CGI script. |
1560270.cif |
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Users of the data should acknowledge the original authors of the
structural data.