Information card for entry 2226164

Structure parameters

• Chemical name: 2,4,6,8-Tetrakis(4-ethylphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• Formula: C39 H44 N2 O
• Calculated formula: C39 H44 N2 O
• SMILES: O=C1C2[C@@H](N[C@@H](C1[C@H](N[C@H]2c1ccc(cc1)CC)c1ccc(cc1)CC)c1ccc(cc1)CC)c1ccc(cc1)CC
• Title of publication: 2,4,6,8-Tetrakis(4-ethylphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• Authors of publication: Rajesh, K.; Vijayakumar, V.; Safwan, A. P.; Tan, Kong Wai; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1316
• a: 13.381 ± 0.002 Å
• b: 11.8217 ± 0.0017 Å
• c: 19.989 ± 0.003 Å
• α: 90°
• β: 99.675 ± 0.004°
• γ: 90°
• Cell volume: 3117 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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: 0.055
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.117
• 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