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Information card for entry 1550170
Preview
| Coordinates | 1550170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C85 H89.5 B Cu2 F24.5 Zn5 |
|---|---|
| Calculated formula | C85 H89.5 B Cu2 F24.5 Zn5 |
| SMILES | [Zn]1234([Zn]56[Zn]789%10%11%12([Zn]%13([Zn]%14%15%16%17[c]%18([c]%14([c]%15([c]%16([c]%17%18C)C)C)C)C)[Cu]%14%15%16%1757([Cu]57%18%1968%13[c]6([c]5([c]7([c]%18([c]%196C)C)C)C)C)[c]5([c]%14([c]%15([c]%16([c]%175C)C)C)C)C)[c]5([c]%12([c]%11([c]%10([c]95C)C)C)C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F.Fc1ccccc1 |
| Title of publication | Embryonic brass: pseudo two electron Cu/Zn clusters. |
| Authors of publication | Banh, Hung; Hornung, Julius; Kratz, Thilo; Gemel, Christian; Pöthig, Alexander; Gam, Franck; Kahlal, Samia; Saillard, Jean-Yves; Fischer, Roland A. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 48 |
| Pages of publication | 8906 - 8913 |
| a | 23.729 ± 0.003 Å |
| b | 22.495 ± 0.003 Å |
| c | 36.442 ± 0.005 Å |
| α | 90° |
| β | 90.573 ± 0.004° |
| γ | 90° |
| Cell volume | 19451 ± 4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1143 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1475 |
| Weighted residual factors for all reflections included in the refinement | 0.1685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228767 (current) | 2019-11-17 | cif/ Updating files of 1550170, 1550171 Original log message: Adding full bibliography for 1550170--1550171.cif. |
1550170.cif |
| 217275 | 2019-07-26 | cif/1 Fixing Z values and formulae |
1550170.cif |
| 211753 | 2018-11-02 | cif/ Adding structures of 1550170, 1550171 via cif-deposit CGI script. |
1550170.cif |
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Users of the data should acknowledge the original authors of the
structural data.