Information card for entry 2217620

Structure parameters

• Chemical name: 1,2,3,4,7,8,9,10-octafluoro-5,6,11,12-tetrahydro-5,11-\ methanodibenzo[<i>b,f</i>][1,5]diazocine
• Formula: C15 H6 F8 N2
• Calculated formula: C15 H6 F8 N2
• SMILES: Fc1c(F)c(F)c(F)c2N3CN(c4c(c(F)c(F)c(F)c4F)C3)Cc12
• Title of publication: Racemic 1,2,3,4,7,8,9,10-octafluoro-6<i>H</i>,12<i>H</i>-5,11-methanodibenzo[<i>b,f</i>][1,5]diazocine: an octafluorinated analogue of Tröger's base
• Authors of publication: Vande Velde, Christophe M. L.; Didier, Delphine; Blockhuys, Frank; Sergeyev, Sergey
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o538 - o538
• a: 8.075 ± 0.003 Å
• b: 10.469 ± 0.002 Å
• c: 17.628 ± 0.006 Å
• α: 90°
• β: 117.15 ± 0.02°
• γ: 90°
• Cell volume: 1326 ± 0.8 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 K
• Cell measurement pressure: 101 ± 1 kPa
• Number of distinct elements: 4
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1284
• 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