Information card for entry 2217677

Structure parameters

• Common name: ethano-strapped unsubstituted Tröger's base
• Chemical name: 6<i>H</i>,12<i>H</i>-5,11-Ethanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
• Formula: C16 H16 N2
• Calculated formula: C16 H16 N2
• SMILES: N12c3ccccc3CN(c3ccccc3C1)CC2
• Title of publication: 6<i>H</i>,12<i>H</i>-5,11-Ethanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
• Authors of publication: Faroughi, Masoud; Try, Andrew C.; Turner, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o458 - o458
• a: 11.717 ± 0.002 Å
• b: 8.907 ± 0.002 Å
• c: 22.829 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2382.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes