Information card for entry 7203904

Structure parameters

• Chemical name: 1,10-Diazabicyclo[8.8.6]tetracosa-5,14,21-triyne (46)
• Formula: C22 H32 N2
• Calculated formula: C22 H32 N2
• SMILES: N12CCCC#CCCCN(CCCC#CCCC1)CCC#CCC2
• Title of publication: A short survey of bicyclic diamines ‒ syntheses and properties of N,N'-bridged-1,10-diazabicyclooctadeca-5,14-diynes
• Authors of publication: von Hirschheydt, Thomas; Wolfart, Volker; Gleiter, Rolf; Irngartinger, Hermann; Oeser, Thomas; Rominger, Frank; Eisenträger, Frank
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 2
• Pages of publication: 175
• a: 9.569 ± 0.001 Å
• b: 12.697 ± 0.002 Å
• c: 16.052 ± 0.005 Å
• α: 90°
• β: 98.82 ± 0.02°
• γ: 90°
• Cell volume: 1927.2 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No