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Information card for entry 4101765
Preview
| Coordinates | 4101765.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H28 I K N8 O6 |
|---|---|
| Calculated formula | C32 H28 I K N8 O6 |
| SMILES | [I-].[K]12345([O]6CC[O]2CC[O]1CC[O]3CC[O]4CC[O]5CC6)([N]#Cc1c(cc(c(c1)C#N)C#N)C#N)[N]#Cc1c(cc(c(c1)C#N)C#N)C#N |
| Title of publication | Structural criteria for the design of anion receptors: the interaction of halides with electron-deficient arenes. |
| Authors of publication | Berryman, Orion B.; Bryantsev, Vyacheslav S.; Stay, David P.; Johnson, Darren W.; Hay, Benjamin P. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Journal issue | 1 |
| Pages of publication | 48 - 58 |
| a | 7.6669 ± 0.0012 Å |
| b | 14.484 ± 0.002 Å |
| c | 17.268 ± 0.003 Å |
| α | 66.9 ± 0.002° |
| β | 87.29 ± 0.002° |
| γ | 87.172 ± 0.003° |
| Cell volume | 1760.9 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4101765.cif |
| 178763 | 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 4/10/17. |
4101765.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101765.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101765.cif |
| 22694 | 2011-07-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4101765 via cif-deposit CGI script. |
4101765.cif |
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Users of the data should acknowledge the original authors of the
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