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Information card for entry 1577333
Preview
| Coordinates | 1577333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C119.6 H164.2 K3 N2 O31.9 |
|---|---|
| Calculated formula | C119.6 H164.2 K3 N2 O31.9 |
| Title of publication | Redox-Protonation Landscape of Indenyl-Annulated Perylenes. Chemodivergent Switching of Multistate NIR Chromophores |
| Authors of publication | Wiencierz-Paś, Agata; Moshniaha, Liliia; Chmielewski, Piotr J.; Lis, Tadeusz; Waliczek, Mateusz; Kabe, Ryota; Stępień, Marcin |
| Journal of publication | Chemical Science |
| Year of publication | 2026 |
| a | 22.908 ± 0.009 Å |
| b | 37.122 ± 0.014 Å |
| c | 30.28 ± 0.01 Å |
| α | 90° |
| β | 98.54 ± 0.04° |
| γ | 90° |
| Cell volume | 25464 ± 16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.3549 |
| Residual factor for significantly intense reflections | 0.1914 |
| Weighted residual factors for significantly intense reflections | 0.4127 |
| Weighted residual factors for all reflections included in the refinement | 0.455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.783 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 306166 (current) | 2026-06-02 | cif/ Adding structures of 1577333 via cif-deposit CGI script. |
1577333.cif |
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Users of the data should acknowledge the original authors of the
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