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Information card for entry 4517074
Preview
| Coordinates | 4517074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H26 N2 O4 S2 |
|---|---|
| Calculated formula | C31 H26 N2 O4 S2 |
| Title of publication | Cooperativity and Feedback Mechanisms in the Single-Crystal-to-Single-Crystal Solid-State Diels–Alder Reaction of 9-Methylanthracene with Bis(N-cyclobutylimino)-1,4-dithiin |
| Authors of publication | Khorasani, Sanaz; Fernandes, Manuel A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 5499 |
| a | 9.6723 ± 0.0004 Å |
| b | 8.5785 ± 0.0004 Å |
| c | 31.5474 ± 0.0014 Å |
| α | 90° |
| β | 96.531 ± 0.002° |
| γ | 90° |
| Cell volume | 2600.6 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1054 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4517074.cif |
| 239731 | 2019-11-24 | cif/ Adding structures of 4517074 via cif-deposit CGI script. |
4517074.cif |
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Users of the data should acknowledge the original authors of the
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