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Information card for entry 1554033
Preview
| Coordinates | 1554033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H26 N O5 |
|---|---|
| Calculated formula | C24 H26 N O5 |
| SMILES | [N](=O)(c1cc2c3c4c(c(OC)c(OC)c3c1)cccc4c(OC)c2OC)C(C)(C)C |
| Title of publication | Positional Isomers of Tetramethoxypyrene-based Mono- and Biradicals. |
| Authors of publication | Ravat, Prince; Baumgarten, Martin |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 43 |
| Pages of publication | 13649 - 13655 |
| a | 8.1986 ± 0.0002 Å |
| b | 21.6402 ± 0.0009 Å |
| c | 11.6933 ± 0.0005 Å |
| α | 90° |
| β | 100.589 ± 0.002° |
| γ | 90° |
| Cell volume | 2039.29 ± 0.13 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.087 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections | 0.0808 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0279 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 236467 (current) | 2019-11-24 | cif/ Adding structures of 1554033 via cif-deposit CGI script. |
1554033.cif |
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Users of the data should acknowledge the original authors of the
structural data.