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Information card for entry 4130459
Preview
| Coordinates | 4130459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H20 N2 |
|---|---|
| Calculated formula | C18 H20 N2 |
| SMILES | c1(N(C)C)c2ccccc2c(c2ccccc12)N(C)C |
| Title of publication | Highly Twisted N,N-Dialkylamines as a Design Strategy to Tune Simple Aromatic Hydrocarbons as Steric Environment-Sensitive Fluorophores. |
| Authors of publication | Sasaki, Shunsuke; Suzuki, Satoshi; Sameera, W. M. C.; Igawa, Kazunobu; Morokuma, Keiji; Konishi, Gen-Ichi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 26 |
| Pages of publication | 8194 - 8206 |
| a | 9.165 ± 0.009 Å |
| b | 8.39 ± 0.007 Å |
| c | 10.289 ± 0.01 Å |
| α | 90° |
| β | 114.241 ± 0.012° |
| γ | 90° |
| Cell volume | 721.4 ± 1.2 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for all reflections included in the refinement | 0.189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71075 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. |
4130459.cif |
| 240883 | 2019-11-25 | cif/ Adding structures of 4130459 via cif-deposit CGI script. |
4130459.cif |
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Users of the data should acknowledge the original authors of the
structural data.