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Information card for entry 7248001
Preview
| Coordinates | 7248001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | UmeRitter2 |
|---|---|
| Formula | C19 H8 F3 Mo N O5 S2 |
| Calculated formula | C19 H8 F3 Mo N O5 S2 |
| SMILES | [Mo](C#N)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].[S+]1(c2c(Sc3c1cccc3)cccc2)C(F)(F)F |
| Title of publication | CF3-substituted sulfonium cations as efficient chalcogen bond donors towards cyanometalates |
| Authors of publication | Streit, Tim-Niclas; Gomila, Rosa M.; Sievers, Robin; Frontera, Antonio; Malischewski, Moritz |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 5 |
| Pages of publication | 594 - 598 |
| a | 9.5818 ± 0.0004 Å |
| b | 10.4568 ± 0.0005 Å |
| c | 11.5348 ± 0.0005 Å |
| α | 114.713 ± 0.002° |
| β | 94.029 ± 0.002° |
| γ | 96.506 ± 0.002° |
| Cell volume | 1034.22 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0243 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0541 |
| Weighted residual factors for all reflections included in the refinement | 0.0558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289438 (current) | 2024-02-04 | cif/ Updating files of 7248001, 7248002, 7248003 Original log message: Adding full bibliography for 7248001--7248003.cif. |
7248001.cif |
| 289038 | 2024-01-12 | cif/ Adding structures of 7248001, 7248002, 7248003 via cif-deposit CGI script. |
7248001.cif |
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Users of the data should acknowledge the original authors of the
structural data.