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Information card for entry 4502561
Preview
| Coordinates | 4502561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H25 N O4 S |
|---|---|
| Calculated formula | C21 H25 N O4 S |
| SMILES | s1cc(cc1)C(=O)[O-].c1(ccccc1)[C@@H](O)[C@H](c1ccccc1)[NH3+].OCC |
| Title of publication | Preparation of Supramolecular Thiophene Host System Showing Solid-State Fluorescence by Using Chiral (1R,2S)-2-Amino-1,2-diphenylethanol |
| Authors of publication | Shiota, Naoki; Kinuta, Takafumi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 3 |
| Pages of publication | 1341 |
| a | 6.0282 ± 0.0008 Å |
| b | 14.258 ± 0.0018 Å |
| c | 22.795 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1959.2 ± 0.4 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0971 |
| Residual factor for significantly intense reflections | 0.0755 |
| Weighted residual factors for significantly intense reflections | 0.1529 |
| Weighted residual factors for all reflections included in the refinement | 0.1629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 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. |
4502561.cif |
| 179556 | 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 4/50/25. |
4502561.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502561.cif |
| 36476 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502559, 4502560, 4502561, 4502562 via cif-deposit CGI script. |
4502561.cif |
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Users of the data should acknowledge the original authors of the
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