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Information card for entry 2241095
Preview
| Coordinates | 2241095.cif |
|---|---|
| Structure factors | 2241095.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,4'-Bis[3-(4-methylpiperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl |
|---|---|
| Formula | C30 H36 N2 |
| Calculated formula | C30 H36 N2 |
| SMILES | N1(CCC(CC1)C)CC#Cc1ccc(c2ccc(C#CCN3CCC(CC3)C)cc2)cc1 |
| Title of publication | Comparison of the crystal structures of 4,4'-bis[3-(4-methylpiperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl and 4,4'-bis[3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl |
| Authors of publication | Wan, Anqi; Penthala, Narsimha Reddy; Fifer, E. Kim; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1132 - 1135 |
| a | 21.987 ± 0.0006 Å |
| b | 7.039 ± 0.0003 Å |
| c | 15.784 ± 0.0011 Å |
| α | 90° |
| β | 99.031 ± 0.0019° |
| γ | 90° |
| Cell volume | 2412.6 ± 0.2 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0974 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1442 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2241095.cif 2241095.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241095.cif 2241095.hkl |
| 158349 | 2015-09-26 | cif/ hkl/ Adding structures of 2241095, 2241096 via cif-deposit CGI script. |
2241095.cif 2241095.hkl |
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Users of the data should acknowledge the original authors of the
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