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Information card for entry 4126600
Preview
| Coordinates | 4126600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C156 H294 Ge18 K2 N4 O15 Pd3 Sn6 |
|---|---|
| Calculated formula | C152 H285 Ge18 K2 N4 O14 Pd3 Sn6 |
| SMILES | [Sn]([Ge]12345[Pd]6789%10%11[Pd]%12%13%14%15%16%17[Pd]%18%19%2016([Ge]16%12([Sn](C%12CCCCC%12)(C%12CCCCC%12)C%12CCCCC%12)[Ge]%12%21%16[Ge]%167%13([Sn](C7CCCCC7)(C7CCCCC7)C7CCCCC7)[Ge]7%13%12[Ge]%124([Ge]3%201[Ge]6%21%13%12)[Ge]5%11%167)[Ge]1328[Ge]24%10([Sn](C5CCCCC5)(C5CCCCC5)C5CCCCC5)[Ge]59%15[Ge]67%17([Sn](C8CCCCC8)(C8CCCCC8)C8CCCCC8)[Ge]8%14%18[Ge]9%191([Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[Ge]132[Ge]456[Ge]7891)(C1CCCCC1)(C1CCCCC1)C1CCCCC1.[K]1234567[O]8CC[O]2CC[N]27CC[O]1CC[O]3CC[N]6(CC8)CC[O]4CC[O]5CC2.[K]1234567[O]8CC[O]2CC[N]26CC[O]1CC[O]4CC[N]7(CC8)CC[O]5CC[O]3CC2.C1CCCO1.C1COCC1 |
| Title of publication | Eclipsed- and Staggered-[Ge18Pd3{E(i)Pr3}6](2-) (E = Si, Sn): Positional Isomerism in Deltahedral Zintl Clusters. |
| Authors of publication | Perla, Luis G.; Muñoz-Castro, Alvaro; Sevov, Slavi C. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 16.848 ± 0.004 Å |
| b | 19.14 ± 0.005 Å |
| c | 32.176 ± 0.008 Å |
| α | 95.902 ± 0.003° |
| β | 90.31 ± 0.003° |
| γ | 113.358 ± 0.003° |
| Cell volume | 9463 ± 4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120.52 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202063 (current) | 2017-10-18 | cif/ Adding structures of 4126600 via cif-deposit CGI script. |
4126600.cif |
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Users of the data should acknowledge the original authors of the
structural data.