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Information card for entry 1543028
Preview
| Coordinates | 1543028.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | SL_123 |
|---|---|
| Formula | C192 H177 Fe2 N12 O15 Pd2 S4 |
| Calculated formula | C192 H177 Fe2 N12 O15 Pd2 S4 |
| SMILES | [Pd]123[n]4cccc(c4)C#Cc4ccc5N(CCCC)c6ccc(cc6C(=C6C7CC8CC(C7)CC6C8)c5c4)C#Cc4c[n]([Pd]([n]5cc(C#Cc6cc7C(=C8C9CC%10CC(C9)CC8C%10)c8c(N(CCCCCC)c7cc6)ccc(c8)C#Cc6c[n]1ccc6)ccc5)([n]1cc(C#Cc5cc6c(N(CCCCCC)c7c(C6=C6C8CC9CC(C8)CC6C9)cc(cc7)C#Cc6c[n]2ccc6)cc5)ccc1)[n]1cc(ccc1)C#Cc1cc2c(N(c5c(C2=C2C6CC7CC2CC(C6)C7)cc(cc5)C#Cc2c[n]3ccc2)CCCCCC)cc1)ccc4.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49S(=O)(=O)[O-])[c]1([cH]7[cH]8[cH]6[cH]51)S(=O)(=O)[O-].[Fe]12345678([cH]9[c]4(S(=O)(=O)[O-])[cH]3[cH]2[cH]19)[c]1([cH]8[cH]7[cH]6[cH]51)S(=O)(=O)[O-].OC.O.CO |
| 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 | 18 ± 0.004 Å |
| b | 24.665 ± 0.005 Å |
| c | 25.221 ± 0.005 Å |
| α | 109.16 ± 0.03° |
| β | 97.62 ± 0.03° |
| γ | 100.3 ± 0.03° |
| Cell volume | 10184 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1384 |
| Residual factor for significantly intense reflections | 0.1178 |
| Weighted residual factors for significantly intense reflections | 0.2947 |
| Weighted residual factors for all reflections included in the refinement | 0.3137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1543028.cif |
| 181489 | 2016-04-05 | cif/ Adding structures of 1543026, 1543027, 1543028, 1543029 via cif-deposit CGI script. |
1543028.cif |
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Users of the data should acknowledge the original authors of the
structural data.