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Information card for entry 2242164
Preview
| Coordinates | 2242164.cif |
|---|---|
| Structure factors | 2242164.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,4'-Bis[3-(piperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl |
|---|---|
| Formula | C28 H32 N2 |
| Calculated formula | C28 H32 N2 |
| SMILES | N1(CCCCC1)CC#Cc1ccc(cc1)c1ccc(cc1)C#CCN1CCCCC1 |
| Title of publication | Crystal structure of 4,4'-bis[3-(piperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl |
| Authors of publication | Walbaum, Anqi; Fifer, E. Kim; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 864 - 866 |
| a | 40.2728 ± 0.0008 Å |
| b | 6.9679 ± 0.0001 Å |
| c | 16.0119 ± 0.0003 Å |
| α | 90° |
| β | 92.588 ± 0.001° |
| γ | 90° |
| Cell volume | 4488.63 ± 0.14 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242164.cif 2242164.hkl |
| 199135 | 2017-07-25 | cif/ hkl/ Adding structures of 2242164 via cif-deposit CGI script. |
2242164.cif 2242164.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.