Information card for entry 2237289

Structure parameters

• Chemical name: 2,4,6,8-Tetrakis(2-fluorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• Formula: C31 H24 F4 N2 O
• Calculated formula: C31 H24 F4 N2 O
• SMILES: O=C1[C@@H]2[C@H](N[C@H]([C@H]1[C@@H](N[C@@H]2c1ccccc1F)c1ccccc1F)c1ccccc1F)c1ccccc1F
• Title of publication: 2,4,6,8-Tetrakis(2-fluorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• Authors of publication: Park, Dong Ho; Ramkumar, V.; Parthiban, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o179
• a: 12.561 ± 0.0011 Å
• b: 15.9118 ± 0.0013 Å
• c: 13.0221 ± 0.0008 Å
• α: 90°
• β: 103.207 ± 0.003°
• γ: 90°
• Cell volume: 2533.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0849
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes