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Information card for entry 7235061
Preview
| Coordinates | 7235061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H37 N6 O10.25 S2 |
|---|---|
| Calculated formula | C44 H37 N6 O10.25 S2 |
| Title of publication | Comprehensive structure-function correlation of photoactive ionic pi-conjugated supermolecular assemblies: an experimental and computational study |
| Authors of publication | Morteza Adinehnia; Bryan Borders; Michael Ruf; Bhaskar Chilukuri; K. W. Hipps; Ursula Mazur |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2016 |
| Journal volume | 4 |
| Pages of publication | 10223 - 10239 |
| a | 8.3049 ± 0.0011 Å |
| b | 16.413 ± 0.002 Å |
| c | 29.185 ± 0.003 Å |
| α | 90° |
| β | 92.477 ± 0.009° |
| γ | 90° |
| Cell volume | 3974.4 ± 0.8 Å3 |
| Cell temperature | 105.5 K |
| Ambient diffraction temperature | 105.54 K |
| Number of distinct elements | 5 |
| 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 | 0.1059 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1588 |
| Weighted residual factors for all reflections included in the refinement | 0.1822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0312 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227771 (current) | 2019-11-14 | cif/ Adding structures of 7235061 via cif-deposit CGI script. |
7235061.cif |
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Users of the data should acknowledge the original authors of the
structural data.