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Information card for entry 4105362
Preview
| Coordinates | 4105362.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H47 B N6 |
|---|---|
| Calculated formula | C39 H47 B N6 |
| Title of publication | Superbasicity of a Bis-guanidino Compound with a Flexible Linker: A Theoretical and Experimental Study |
| Authors of publication | Martyn P. Coles; Pedro J. Aragón-Sáez; Sarah H. Oakley; Peter B. Hitchcock; Matthew G. Davidson; Zvonimir B. Maksić; Robert Vianello; Ivo Leito; Ivari Kaljurand; David C. Apperley |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 16858 - 16868 |
| a | 10.3288 ± 0.0003 Å |
| b | 12.5828 ± 0.0003 Å |
| c | 14.4276 ± 0.0004 Å |
| α | 110.315 ± 0.002° |
| β | 99.272 ± 0.001° |
| γ | 100.188 ± 0.002° |
| Cell volume | 1679.67 ± 0.08 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 | 0.0948 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1571 |
| Weighted residual factors for all reflections included in the refinement | 0.1796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4105362.cif |
| 178799 | 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 4/10/53. |
4105362.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105362.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105362.cif |
| 30557 | 2011-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4105362 via cif-deposit CGI script. |
4105362.cif |
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Users of the data should acknowledge the original authors of the
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