Information card for entry 2241095

Structure parameters

• 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 ų
• 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