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Information card for entry 4519432
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| Coordinates | 4519432.cif |
|---|---|
| Structure factors | 4519432.hkl |
| Original paper (by DOI) | HTML |
| Formula | C30 H59 N O6 |
|---|---|
| Calculated formula | C30 H59 N O6 |
| SMILES | O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)[O-])C)C.[NH2+](CCC)CCC.O.O |
| 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 | 7.573 ± 0.0003 Å |
| b | 11.0104 ± 0.0004 Å |
| c | 36.2681 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3024.1 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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.