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Information card for entry 1543029
Preview
| Coordinates | 1543029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | SL_ADA1 |
|---|---|
| Formula | C172 H164 B4 F16 N12 Pd2 |
| Calculated formula | C172 H164 B4 F16 N12 Pd2 |
| SMILES | [Pd]123[n]4cc(C#Cc5cc6C(=C7C8CC9CC7CC(C8)C9)c7cc(C#Cc8ccc[n]([Pd]([n]9cccc(c9)C#Cc9cc%10c(N(c%11c(C%10=C%10C%12CC%13CC%10CC(C%12)C%13)cc(C#Cc%10c[n]1ccc%10)cc%11)CCCCCC)cc9)([n]1cccc(c1)C#Cc1ccc9N(c%10ccc(C#Cc%11ccc[n]2c%11)cc%10C(c9c1)=C1C2CC9CC1CC(C2)C9)CCCCCC)[n]1cccc(c1)C#Cc1ccc2N(c9ccc(C#Cc%10ccc[n]3c%10)cc9C(c2c1)=C1C2CC3CC1CC(C2)C3)CCCCCC)c8)ccc7N(c6cc5)CCCCCC)ccc4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Internal dynamics and guest binding of a sterically overcrowded host |
| Authors of publication | Löffler, Susanne; Lübben, Jens; Wuttke, Axel; Mata, Ricardo A.; John, Michael; Dittrich, Birger; Clever, Guido H. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 7 |
| Pages of publication | 4676 |
| a | 16.196 ± 0.003 Å |
| b | 16.375 ± 0.003 Å |
| c | 17.065 ± 0.003 Å |
| α | 74.2 ± 0.03° |
| β | 62.65 ± 0.03° |
| γ | 71.79 ± 0.03° |
| Cell volume | 3773.9 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.183 |
| Residual factor for significantly intense reflections | 0.1421 |
| Weighted residual factors for significantly intense reflections | 0.3421 |
| Weighted residual factors for all reflections included in the refinement | 0.3767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.28 |
| Diffraction radiation wavelength | 1 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185109 (current) | 2016-08-07 | cif/ Updating files of 1543026, 1543027, 1543028, 1543029 Original log message: Adding full bibliography for 1543026--1543029.cif. |
1543029.cif |
| 181489 | 2016-04-05 | cif/ Adding structures of 1543026, 1543027, 1543028, 1543029 via cif-deposit CGI script. |
1543029.cif |
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structural data.