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Information card for entry 4130606
Preview
| Coordinates | 4130606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H15 N O |
|---|---|
| Calculated formula | C11 H15 N O |
| SMILES | O=C(N)c1ccc(cc1)C(C)(C)C |
| 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 | 12.9943 ± 0.0014 Å |
| b | 9.4749 ± 0.0014 Å |
| c | 8.0539 ± 0.001 Å |
| α | 90° |
| β | 93.777 ± 0.01° |
| γ | 90° |
| Cell volume | 989.4 ± 0.2 Å3 |
| Cell temperature | 99.98 ± 0.12 K |
| Ambient diffraction temperature | 99.98 ± 0.12 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1284 |
| Residual factor for significantly intense reflections | 0.1196 |
| Weighted residual factors for significantly intense reflections | 0.3206 |
| Weighted residual factors for all reflections included in the refinement | 0.3249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
| Diffraction radiation probe | x-ray |
| 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. |
4130606.cif |
| 241007 | 2019-11-25 | cif/ Adding structures of 4130606 via cif-deposit CGI script. |
4130606.cif |
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Users of the data should acknowledge the original authors of the
structural data.