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Information card for entry 4123312
Preview
| Coordinates | 4123312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C276 H228 B6 Cl2 F24 N24 O9 Pd4 |
|---|---|
| Calculated formula | C276 H228 B6 Cl2 F24 N24 O9 Pd4 |
| SMILES | [Pd]123[n]4cc(C#Cc5cc6c(N(CCCCCC)c7c(C6=O)cc(cc7)C#Cc6c[n]([Pd]([n]7cccc(C#Cc8ccc9N(CCCCCC)c%10ccc(cc%10C(=O)c9c8)C#Cc8c[n]1ccc8)c7)([n]1cccc(C#Cc7ccc8N(CCCCCC)c9ccc(cc9C(=O)c8c7)C#Cc7c[n]2ccc7)c1)[n]1cccc(C#Cc2ccc7N(CCCCCC)c8ccc(cc8C(=O)c7c2)C#Cc2c[n]3ccc2)c1)ccc6)cc5)ccc4.[Cl-].O.c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Triggered Exchange of Anionic for Neutral Guests inside a Cationic Coordination Cage. |
| Authors of publication | Löffler, Susanne; Lübben, Jens; Krause, Lennard; Stalke, Dietmar; Dittrich, Birger; Clever, Guido H. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 3 |
| Pages of publication | 1060 - 1063 |
| a | 19.94 ± 0.004 Å |
| b | 44.376 ± 0.009 Å |
| c | 28.779 ± 0.006 Å |
| α | 90° |
| β | 108.92 ± 0.03° |
| γ | 90° |
| Cell volume | 24089 ± 10 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1457 |
| Residual factor for significantly intense reflections | 0.0725 |
| Weighted residual factors for significantly intense reflections | 0.1877 |
| Weighted residual factors for all reflections included in the refinement | 0.2417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 1 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179035 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123312.cif |
| 130660 | 2015-02-04 | cif/ Updating files of 4123312, 4123313 Original log message: Adding full bibliography for 4123312--4123313.cif. |
4123312.cif |
| 129887 | 2015-01-17 | cif/ Adding structures of 4123312 via cif-deposit CGI script. |
4123312.cif |
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Users of the data should acknowledge the original authors of the
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