Information card for entry 4116528

Structure parameters

• Formula: C46 H46 N2
• Calculated formula: C46 H37 N2
• SMILES: N(c1ccc2c(c1)C#CC#Cc1cc(N(CCCC)CCCC)ccc1C#CC#Cc1ccccc1C#CC#C2)(CCCC)CCCC
• Title of publication: Stepwise Assembly of Site Specifically Functionalized Dehydrobenzo[18]annulenes
• Authors of publication: Joshua J. Pak; Timothy J. R. Weakley; Michael M. Haley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 8182 - 8192
• a: 9.42 ± 0.003 Å
• b: 12.022 ± 0.004 Å
• c: 18.224 ± 0.003 Å
• α: 73.26 ± 0.018°
• β: 82.468 ± 0.02°
• γ: 74.29 ± 0.03°
• Cell volume: 1899.4 ± 1 ų
• Cell temperature: 295.2 K
• Ambient diffraction temperature: 295 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: 0.21
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for all reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections: 2.28
• Goodness-of-fit parameter for all reflections included in the refinement: 3.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No