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Information card for entry 7129869
Preview
| Coordinates | 7129869.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C99 H82 N6 O8 |
|---|---|
| Calculated formula | C99 H82 N6 O8 |
| Title of publication | New chiral ECD-Raman spectroscopy of atropisomeric naphthalenediimides |
| Authors of publication | Machalska, Ewa; Zając, Grzegorz; Baranska, Malgorzata; Bouř, Petr; Kaczorek, Dorota; Kawęcki, Robert; Rode, Joanna E.; Lyczko, Krzysztof; Dobrowolski, Jan Cz. |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 9.04517 ± 0.00012 Å |
| b | 24.0736 ± 0.0003 Å |
| c | 36.4747 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7942.36 ± 0.18 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1684 |
| Weighted residual factors for all reflections included in the refinement | 0.1738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273814 (current) | 2022-03-19 | cif/ Adding structures of 7129869, 7129870, 7129871, 7129872 via cif-deposit CGI script. |
7129869.cif |
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Users of the data should acknowledge the original authors of the
structural data.