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Information card for entry 2241138
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| Coordinates | 2241138.cif |
|---|---|
| Structure factors | 2241138.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-Bis[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl |
|---|---|
| Formula | C26 H28 N2 |
| Calculated formula | C26 H28 N2 |
| SMILES | C1CN(CC#Cc2ccc(c3ccc(C#CCN4CCCC4)cc3)cc2)CC1 |
| Title of publication | Comparison crystal structure conformations of two structurally related biphenyl analogues: 4,4'-bis[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl and 4,4'-bis{3-[(<i>S</i>)-2-methylpyrrolidin-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 | 1147 - 1150 |
| a | 6.21 ± 0.0001 Å |
| b | 10.3089 ± 0.0002 Å |
| c | 16.3082 ± 0.0003 Å |
| α | 86.317 ± 0.001° |
| β | 81.202 ± 0.001° |
| γ | 76.671 ± 0.001° |
| Cell volume | 1003.49 ± 0.03 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241138.cif 2241138.hkl |
| 158388 | 2015-09-26 | cif/ hkl/ Adding structures of 2241138, 2241139 via cif-deposit CGI script. |
2241138.cif 2241138.hkl |
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Users of the data should acknowledge the original authors of the
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