Information card for entry 2214253

Structure parameters

• Common name: unsubstituted Tröger's base
• Chemical name: 6<i>H</i>,12<i>H</i>-5,11-Methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
• Formula: C15 H14 N2
• Calculated formula: C15 H14 N2
• SMILES: N12c3ccccc3CN(C1)c1ccccc1C2
• Title of publication: 6<i>H</i>,12<i>H</i>-5,11-Methanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
• Authors of publication: Faroughi, Masoud; Jensen, Paul; Try, Andrew C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3111 - o3111
• a: 12.266 ± 0.002 Å
• b: 7.362 ± 0.001 Å
• c: 12.759 ± 0.002 Å
• α: 90°
• β: 104.457 ± 0.002°
• γ: 90°
• Cell volume: 1115.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes