Information card for entry 2242164

Structure parameters

• 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 ų
• 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