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Information card for entry 4104785
Preview
| Coordinates | 4104785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Final |
|---|---|
| Chemical name | Final |
| Formula | C180 H168 B8 F32 N24 P8 Pd4 |
| Calculated formula | C180 H168 B8 F32 N24 P8 Pd4 |
| SMILES | [Pd]12([P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccc(cc1)c1cnn(c1)CCn1ncc(c1)c1cc[n]([Pd]3([P](CCC[P]3(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)[n]3ccc(c4cnn(CCn5ncc(c6cc[n]2cc6)c5)c4)cc3)cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Octapi Interactions: Self-Assembly of a Pd-Based [2]Catenane Driven by Eightfold π Interactions |
| Authors of publication | Jinzhen Lu; David R. Turner; Lindsay P. Harding; Lindsay T. Byrne; Murray V. Baker; Stuart R. Batten |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 10372 - 10373 |
| a | 21.7401 ± 0.0005 Å |
| b | 19.5657 ± 0.001 Å |
| c | 54.261 ± 0.002 Å |
| α | 90° |
| β | 94.895 ± 0.001° |
| γ | 90° |
| Cell volume | 22996.3 ± 1.5 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 7 |
| 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 | 0.1529 |
| Residual factor for significantly intense reflections | 0.0946 |
| Weighted residual factors for significantly intense reflections | 0.2524 |
| Weighted residual factors for all reflections included in the refinement | 0.2846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178793 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/47. |
4104785.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104785.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104785.cif |
| 29815 | 2011-11-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4104785 via cif-deposit CGI script. |
4104785.cif |
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