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Information card for entry 4504140
Preview
| Coordinates | 4504140.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H35 N O4 |
|---|---|
| Calculated formula | C31 H35 N O4 |
| SMILES | O[C@@H](c1ccccc1)C.[O-]C(=O)c1ccc(CC)cc1.O[C@H]([C@H]([NH3+])c1ccccc1)c1ccccc1 |
| Title of publication | Role of the Relative Molecular Length of the Components in Ternary Inclusion Crystals in the Chiral Recognition and Assembly of Supramolecular Helical Architectures |
| Authors of publication | Kodama, Koichi; Kobayashi, Yuka; Saigo, Kazuhiko |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 935 |
| a | 6.026 ± 0.007 Å |
| b | 13.604 ± 0.016 Å |
| c | 31.8 ± 0.04 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2607 ± 5 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 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 | 0.1726 |
| Residual factor for significantly intense reflections | 0.1158 |
| Weighted residual factors for significantly intense reflections | 0.2521 |
| Weighted residual factors for all reflections included in the refinement | 0.3019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504140.cif |
| 179576 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/41. |
4504140.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504140.cif |
| 44934 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504133, 4504134, 4504135, 4504136, 4504137, 4504138, 4504139, 4504140, 4504141, 4504142, 4504143, 4504144, 4504145, 4504146, 4504147, 4504148, 4504149 via cif-deposit CGI script. |
4504140.cif |
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Users of the data should acknowledge the original authors of the
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