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Information card for entry 1558401
Preview
| Coordinates | 1558401.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H23 N O2 |
|---|---|
| Calculated formula | C33 H23 N O2 |
| SMILES | C#Cc1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)NC(=O)[C@H](c1ccccc1)OC |
| Title of publication | Chiral Information Harvesting in Helical Poly(acetylene) Derivatives Using Oligo(p-phenyleneethynylene)s as Spacers |
| Authors of publication | Fernandez, Zulema; Fernández, Berta; Quiñoá, Emilio; Riguera, Ricardo; Freire, Felix |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 5.3349 ± 0.0002 Å |
| b | 8.0996 ± 0.0004 Å |
| c | 58.179 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2513.95 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1384 |
| Residual factor for significantly intense reflections | 0.0755 |
| Weighted residual factors for significantly intense reflections | 0.1678 |
| Weighted residual factors for all reflections included in the refinement | 0.2048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253388 (current) | 2020-06-24 | cif/ Adding structures of 1558400, 1558401 via cif-deposit CGI script. |
1558401.cif |
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Users of the data should acknowledge the original authors of the
structural data.