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Information card for entry 4125462
Preview
| Coordinates | 4125462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H67 Br N25 O12 |
|---|---|
| Calculated formula | C48 H67 Br N25 O12 |
| Title of publication | Bambusuril as a One-Electron Donor for Photoinduced Electron Transfer to Methyl Viologen in Mixed Crystals. |
| Authors of publication | Fiala, Tomas; Ludvíková, Lucie; Heger, Dominik; Švec, Jan; Slanina, Tomáš; Vetráková, L'ubica; Babiak, Michal; Nečas, Marek; Kulhánek, Petr; Klán, Petr; Sindelar, Vladimir |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 7 |
| Pages of publication | 2597 - 2603 |
| a | 19.3696 ± 0.0002 Å |
| b | 15.3999 ± 0.0001 Å |
| c | 24.2089 ± 0.0002 Å |
| α | 90° |
| β | 94.022 ± 0.001° |
| γ | 90° |
| Cell volume | 7203.49 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0584 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1541 |
| Weighted residual factors for all reflections included in the refinement | 0.1574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125462.cif |
| 193514 | 2017-03-04 | cif/ Updating files of 4125462 Original log message: Adding full bibliography for 4125462.cif. |
4125462.cif |
| 192530 | 2017-03-01 | cif/ Adding structures of 4125462 via cif-deposit CGI script. |
4125462.cif |
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Users of the data should acknowledge the original authors of the
structural data.