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Information card for entry 4519433
Preview
| Coordinates | 4519433.cif |
|---|---|
| Structure factors | 4519433.hkl |
| Original paper (by DOI) | HTML |
| Formula | C27 H49 N O3 |
|---|---|
| Calculated formula | C27 H49 N O3 |
| SMILES | O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)[O-])C)C.[NH3+]C(C)C |
| Title of publication | Probing the Relationship between Crystallization and Gelation by Using Ammonium Salts of Bile Acids |
| Authors of publication | Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2022 |
| Journal volume | 22 |
| Pages of publication | 3505 - 3517 |
| a | 12.9687 ± 0.0014 Å |
| b | 6.8993 ± 0.0007 Å |
| c | 14.8695 ± 0.0015 Å |
| α | 90° |
| β | 106.707 ± 0.006° |
| γ | 90° |
| Cell volume | 1274.3 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1342 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for significantly intense reflections | 0.1912 |
| Weighted residual factors for all reflections included in the refinement | 0.2374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.