Information card for entry 7110380

Structure parameters

• Formula: C19 H11 F12 N
• Calculated formula: C19 H11 F12 N
• SMILES: N1[C@](C(C(C([C@]1(C(F)(F)F)c1ccccc1)(F)F)(F)F)(F)F)(C(F)(F)F)c1ccccc1
• Title of publication: Novel conversion of perfluoro(2,6-dimethyl-1-azacyclohexene) to 3,3,4,4,5-pentafluoro-2,6-diphenyl-2,6-bis(trifluoromethyl)- 1-azabicyclo[3.1.0]hexane
• Authors of publication: Eric Banks, R.; Besheesh, Mohamed K.; Lawrence, Nicholas J.; Pritchard, Robin G.; Tovell, David J.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 1
• Pages of publication: 47
• a: 27.339 ± 0.002 Å
• b: 8.385 ± 0.001 Å
• c: 15.593 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3574.5 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No