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Information card for entry 4512552
Preview
| Coordinates | 4512552.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H29 N O2 |
|---|---|
| Calculated formula | C25 H29 N O2 |
| SMILES | [O-]C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.[NH3+]C(CC)(C)C |
| Title of publication | Chirality Generation in Supramolecular Clusters: Analogues of Octacoordinated Polyhedrons |
| Authors of publication | Sasaki, Toshiyuki; Ida, Yoko; Yuge, Tetsuharu; Yamamoto, Atsushi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 2 |
| Pages of publication | 658 |
| a | 24.9643 ± 0.0006 Å |
| b | 14.9519 ± 0.0003 Å |
| c | 26.8128 ± 0.0006 Å |
| α | 90° |
| β | 119.084 ± 0.0012° |
| γ | 90° |
| Cell volume | 8746.3 ± 0.4 Å3 |
| Cell temperature | 213.1 K |
| Ambient diffraction temperature | 213.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.3738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512552.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4512552.cif |
| 169888 | 2015-10-30 | cif/4 Fixing Z values and formulae |
4512552.cif |
| 132768 | 2015-03-04 | cif/ Updating files of 4512552, 4512553, 4512554, 4512555, 4512556 Original log message: Adding full bibliography for 4512552--4512556.cif. |
4512552.cif |
| 129732 | 2015-01-17 | cif/ Adding structures of 4512552 via cif-deposit CGI script. |
4512552.cif |
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Users of the data should acknowledge the original authors of the
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