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Information card for entry 2108281
Preview
| Coordinates | 2108281.cif |
|---|---|
| Structure factors | 2108281.hkl |
| Original paper (by DOI) | HTML |
| Formula | C18 H24 Au Fe P |
|---|---|
| Calculated formula | C18 H24 Au Fe P |
| SMILES | [Au](C#C[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[P](CC)(CC)CC |
| Title of publication | Triethylphosphine as a molecular gear — phase transitions in ferrocenyl‒acetylide‒gold(I) |
| Authors of publication | Makal, Anna |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| a | 13.8822 ± 0.0017 Å |
| b | 11.6188 ± 0.0014 Å |
| c | 22.115 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3567 ± 0.8 Å3 |
| Cell temperature | 110 ± 0.2 K |
| Ambient diffraction temperature | 110 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.0198 |
| Weighted residual factors for significantly intense reflections | 0.0402 |
| Weighted residual factors for all reflections included in the refinement | 0.0435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210218 (current) | 2018-08-29 | cif/ hkl/ Adding structures of 2108281, 2108282, 2108283, 2108284 via cif-deposit CGI script. |
2108281.cif 2108281.hkl |
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Users of the data should acknowledge the original authors of the
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