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Information card for entry 1576051
Preview
| Coordinates | 1576051.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Meta-Meta macrocycle |
|---|---|
| Chemical name | Meta-Meta dimer |
| Formula | C H N O |
| Calculated formula | C120 H116 N16 O16 |
| Title of publication | An Order of Magnitude Modulation of Singlet Fission Rates in NDI Cyclophanes by Tuning Inter-chromophoric Electronic Coupling |
| Authors of publication | Mohanty, Aisworika; Singh, Vijay Pal; Hussain, Ch Mudasar; DEY, MANDIRA; Ghosh, Debashree; Mukhopadhyay, Pritam; Dasgupta, Jyotishman |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 15.4576 ± 0.0011 Å |
| b | 21.8026 ± 0.0017 Å |
| c | 15.2057 ± 0.0012 Å |
| α | 90° |
| β | 90.087 ± 0.003° |
| γ | 90° |
| Cell volume | 5124.6 ± 0.7 Å3 |
| Cell temperature | 273.15 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.2715 |
| Residual factor for significantly intense reflections | 0.1396 |
| Weighted residual factors for significantly intense reflections | 0.2141 |
| Weighted residual factors for all reflections included in the refinement | 0.264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302982 (current) | 2025-10-24 | cif/ Adding structures of 1576051, 1576052 via cif-deposit CGI script. |
1576051.cif |
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