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Information card for entry 8104705
Preview
| Coordinates | 8104705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H23 N4 O5 Re S |
|---|---|
| Calculated formula | C27 H23 N4 O5 Re S |
| SMILES | [Re]1([S]=C(N=C(O1)c1ccccc1)N(c1ccccc1)c1ccccc1)([n]1[nH]ccc1)(C#[O])(C#[O])C#[O].OC |
| Title of publication | The crystal structure of fac-tricarbonyl (N′-benzoyl-N,N-diphenylcarbamimidothioato-κ2 S,O)-(pyrazole-κN)rhenium(I) — methanol (1/1) C26H23O4N4SRe |
| Authors of publication | Komane, Wesley K.; Mokolokolo, Pennie; Vatsha, Banele; Manicum, Amanda-Lee E. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 4 |
| Pages of publication | 767 - 769 |
| a | 9.919 ± 0.002 Å |
| b | 11.752 ± 0.003 Å |
| c | 12.717 ± 0.003 Å |
| α | 111.098 ± 0.007° |
| β | 94.467 ± 0.007° |
| γ | 98.295 ± 0.007° |
| Cell volume | 1355 ± 0.6 Å3 |
| Cell temperature | 102 ± 2 K |
| Ambient diffraction temperature | 102 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273566 (current) | 2022-03-09 | cif/ Adding structures of 8104705 via cif-deposit CGI script. |
8104705.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.