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Information card for entry 1548379
Preview
| Coordinates | 1548379.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H47 B F24 N2 |
|---|---|
| Calculated formula | C72 H46.5 B F24 N2 |
| Title of publication | NMR Study of Solvation Effect on the Geometry of Proton-Bound Homodimers of Increasing Size. |
| Authors of publication | Gurinov, Andrei A.; Denisov, Gleb S.; Borissova, Alexandra O.; Goloveshkin, Alexander S.; Greindl, Julian; Limbach, Hans-Heinrich; Shenderovich, Ilya G. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2017 |
| Journal volume | 121 |
| Journal issue | 45 |
| Pages of publication | 8697 - 8705 |
| a | 24.307 ± 0.004 Å |
| b | 18.043 ± 0.003 Å |
| c | 19.611 ± 0.004 Å |
| α | 90° |
| β | 133.202 ± 0.003° |
| γ | 90° |
| Cell volume | 6270 ± 2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.098 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1442 |
| Weighted residual factors for all reflections included in the refinement | 0.1708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203946 (current) | 2017-12-05 | cif/ Adding structures of 1548379 via cif-deposit CGI script. |
1548379.cif |
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Users of the data should acknowledge the original authors of the
structural data.