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Information card for entry 4130604
Preview
| Coordinates | 4130604.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 N2 O4 |
|---|---|
| Calculated formula | C20 H18 N2 O4 |
| SMILES | c12c3c4c(C(=O)N(C(=O)c4ccc3C(=O)N(C1=O)CCC)CCC)cc2 |
| Title of publication | Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons. |
| Authors of publication | Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 41 |
| Pages of publication | 13561 - 13567 |
| a | 6.9622 ± 0.0004 Å |
| b | 17.2426 ± 0.0011 Å |
| c | 27.5809 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3311 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130604.cif |
| 241005 | 2019-11-25 | cif/ Adding structures of 4130604 via cif-deposit CGI script. |
4130604.cif |
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Users of the data should acknowledge the original authors of the
structural data.