Information card for entry 2241096

Structure parameters

• Chemical name: 4,4'-Bis[3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl
• Formula: C36 H48 N2
• Calculated formula: C36 H48 N2
• SMILES: C1CCC(N(CC#Cc2ccc(cc2)c2ccc(C#CCN3C(CCCC3(C)C)(C)C)cc2)C1(C)C)(C)C
• 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: 16.0591 ± 0.0003 Å
• b: 6.2267 ± 0.0001 Å
• c: 15.5921 ± 0.0003 Å
• α: 90°
• β: 100.895 ± 0.001°
• γ: 90°
• Cell volume: 1531.03 ± 0.05 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: 0.0575
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes