Information card for entry 4116531

Structure parameters

• Formula: C38 H28 N2 O2
• Calculated formula: C38 H28 N2 O2
• SMILES: O=N(=O)c1ccc2C#CC#Cc3c(cc(N(CCCC)CCCC)cc3)C#CC#Cc3c(C#CC#Cc2c1)cccc3
• 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: 10.7692 ± 0.0018 Å
• b: 11.4492 ± 0.0029 Å
• c: 14.3082 ± 0.0017 Å
• α: 70.552 ± 0.016°
• β: 78.929 ± 0.012°
• γ: 64.781 ± 0.017°
• Cell volume: 1502.4 ± 0.5 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.316
• Residual factor for significantly intense reflections: 0.147
• Weighted residual factors for all reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections: 1.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.37
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No