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Information card for entry 7249915
Preview
| Coordinates | 7249915.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H49 B N2 O4 |
|---|---|
| Calculated formula | C42 H49 B N2 O4 |
| Title of publication | An insight into the structure of acebutolol tetraphenylborate: crystal structure and quantum chemical calculations. |
| Authors of publication | Mansour, Ahmed M.; Mostafa, Gamal A. E.; Radacki, Krzysztof; Ali, Essam A.; Shehab, Ola R. |
| Journal of publication | RSC advances |
| Year of publication | 2025 |
| Journal volume | 15 |
| Journal issue | 5 |
| Pages of publication | 3416 - 3426 |
| a | 12.4567 ± 0.0001 Å |
| b | 23.0603 ± 0.0003 Å |
| c | 12.7814 ± 0.0001 Å |
| α | 90° |
| β | 91.206 ± 0.001° |
| γ | 90° |
| Cell volume | 3670.71 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0429 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Diffraction radiation X-ray symbol | K-L~2,3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297621 (current) | 2025-02-06 | cif/ Adding structures of 7249915 via cif-deposit CGI script. |
7249915.cif |
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Users of the data should acknowledge the original authors of the
structural data.