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Information card for entry 4112994
Preview
| Coordinates | 4112994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H51 I14 N7 |
|---|---|
| Calculated formula | C24 H51 I14 N7 |
| Title of publication | A Highly Efficient, Preorganized Macrobicyclic Receptor for Halides Based on CH... and NH...Anion Interactions |
| Authors of publication | Christos A. Ilioudis; Derek A. Tocher; Jonathan W. Steed |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 12395 - 12402 |
| a | 11.4033 ± 0.0012 Å |
| b | 11.5662 ± 0.0012 Å |
| c | 21.966 ± 0.002 Å |
| α | 85.67 ± 0.002° |
| β | 83.181 ± 0.002° |
| γ | 61.557 ± 0.002° |
| Cell volume | 2528.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0849 |
| Residual factor for significantly intense reflections | 0.0756 |
| Weighted residual factors for significantly intense reflections | 0.189 |
| Weighted residual factors for all reflections included in the refinement | 0.1956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4112994.cif |
| 178900 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/29. |
4112994.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112994.cif |
| 65413 | 2012-09-05 | cif/ Adding structures of 4112994 via cif-deposit CGI script. |
4112994.cif |
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Users of the data should acknowledge the original authors of the
structural data.