Information card for entry 2220125

Structure parameters

• Chemical name: 2,4,6,8-Tetrakis(4-fluorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• Formula: C31 H24 F4 N2 O
• Calculated formula: C31 H24 F4 N2 O
• SMILES: [C@H]1(C2[C@@H](c3ccc(cc3)F)N[C@H](C([C@H](c3ccc(cc3)F)N1)C2=O)c1ccc(cc1)F)c1ccc(cc1)F
• Title of publication: 2,4,6,8-Tetrakis(4-fluorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• Authors of publication: Natarajan, S.; Sudhapriya, V.; Vijayakumar, V.; Shoba, N.; Suresh, J.; Lakshman, P. L. Nilantha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2496
• a: 37.1521 ± 0.0009 Å
• b: 7.1458 ± 0.0005 Å
• c: 26.2165 ± 0.0007 Å
• α: 90°
• β: 133.249 ± 0.004°
• γ: 90°
• Cell volume: 5069.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes