Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543026
Preview
| Coordinates | 1543026.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | SL_127 |
|---|---|
| Formula | C176.5 H153.4 B2 F8 N12 O8 Pd2 S2 |
| Calculated formula | C176.575 H153.524 B2 F8 N12 O8 Pd2 S2 |
| SMILES | [Pd]123[n]4cccc(c4)C#Cc4ccc5N(c6ccc(C#Cc7ccc[n]([Pd]([n]8cccc(c8)C#Cc8cc9c(N(c%10c(C9=C9C%11CC%12CC9CC(C%11)C%12)cc(C#Cc9ccc[n]1c9)cc%10)CCCCCC)cc8)([n]1cccc(c1)C#Cc1cc8c(N(c9ccc(C#Cc%10ccc[n]2c%10)cc9C8=C2C8CC9CC2CC(C8)C9)CCCCCC)cc1)[n]1cccc(c1)C#Cc1cc2c(N(c8c(C2=C2C9CC%10CC2CC(C9)C%10)cc(C#Cc2ccc[n]3c2)cc8)CCCCCC)cc1)c7)cc6C(c5c4)=C1C2CC3CC1CC(C2)C3)CCCCCC.S(=O)(=O)([O-])c1cc2c(c(O)c1)c(O)cc(S(=O)(=O)[O-])c2.[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 | 19.202 ± 0.004 Å |
| b | 20.734 ± 0.004 Å |
| c | 24.321 ± 0.005 Å |
| α | 93.96 ± 0.03° |
| β | 108.19 ± 0.03° |
| γ | 96.25 ± 0.03° |
| Cell volume | 9090 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.1254 |
| Residual factor for significantly intense reflections | 0.1071 |
| Weighted residual factors for significantly intense reflections | 0.3096 |
| Weighted residual factors for all reflections included in the refinement | 0.3285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.388 |
| Diffraction radiation wavelength | 0.97896 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217633 (current) | 2019-08-21 | cif/1: Fixing Z values and formulae |
1543026.cif |
| 185109 | 2016-08-07 | cif/ Updating files of 1543026, 1543027, 1543028, 1543029 Original log message: Adding full bibliography for 1543026--1543029.cif. |
1543026.cif |
| 181489 | 2016-04-05 | cif/ Adding structures of 1543026, 1543027, 1543028, 1543029 via cif-deposit CGI script. |
1543026.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.