Information card for entry 2242752

Structure parameters

• Chemical name: 2,4,6,11-Tetrakis(4-fluorophenyl)-9-oxa-1,5-diazatricyclo[5.3.1.0^3.8^]undecane
• Formula: C32 H26 F4 N2 O
• Calculated formula: C32 H26 F4 N2 O
• SMILES: Fc1ccc([C@H]2N[C@@H](c3ccc(F)cc3)[C@H]3[C@@H](N4[C@@H]([C@@H]2C3OC4)c2ccc(F)cc2)c2ccc(F)cc2)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetrakis(4-fluorophenyl)-9-oxa-1,5-diazatricyclo[5.3.1.0^3.8^]undecane
• Authors of publication: Vengatesh, G.; Sundaravadivelu, M.; Swinton Darious, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1867 - 1871
• a: 13.5712 ± 0.0008 Å
• b: 9.5161 ± 0.0006 Å
• c: 20.1543 ± 0.0013 Å
• α: 90°
• β: 99.357 ± 0.002°
• γ: 90°
• Cell volume: 2568.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes