Information card for entry 2241138

Structure parameters

• 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 ų
• 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