Information card for entry 2217123

Structure parameters

• Common name: ethano-strapped 2,8-dichloro Tröger's base
• Chemical name: 2,8-Dichloro-6<i>H</i>,12<i>H</i>-5,11- ethanodibenzo[<i>b</i>,<i>f</i>][1,5]diazocine
• Formula: C16 H14 Cl2 N2
• Calculated formula: C16 H14 Cl2 N2
• SMILES: Clc1ccc2N3Cc4c(N(Cc2c1)CC3)ccc(Cl)c4
• Title of publication: 2,8-Dichloro-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: 1
• Pages of publication: o39 - o39
• a: 6.8801 ± 0.0011 Å
• b: 10.1951 ± 0.0017 Å
• c: 10.2466 ± 0.0016 Å
• α: 85.32 ± 0.003°
• β: 84.956 ± 0.002°
• γ: 76.47 ± 0.003°
• Cell volume: 694.69 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0325
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes