Information card for entry 2241139

Structure parameters

• Chemical name: 4,4'-Bis{3-[(<i>S</i>)-2-methylpyrrolidin-1-yl]prop-1-yn-1-yl}-1,1'-biphenyl
• Formula: C28 H32 N2
• Calculated formula: C28 H32 N2
• SMILES: N1(CCC[C@@H]1C)CC#Cc1ccc(cc1)c1ccc(cc1)C#CCN1CCC[C@@H]1C
• 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: 8.1411 ± 0.0004 Å
• b: 7.308 ± 0.0004 Å
• c: 18.984 ± 0.0009 Å
• α: 90°
• β: 98.177 ± 0.003°
• γ: 90°
• Cell volume: 1117.97 ± 0.1 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes