Information card for entry 1502163

Structure parameters

• Formula: C38 H56 N2 O2
• Calculated formula: C38 H56 N2 O2
• Title of publication: cis-2,5-Diaminobicyclo[2.2.2]octane, a new scaffold for asymmetric catalysis via salen-metal complexes.
• Authors of publication: White, James D.; Shaw, Subrata
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2488 - 2491
• a: 30.274 ± 0.003 Å
• b: 12.6304 ± 0.0013 Å
• c: 9.3737 ± 0.001 Å
• α: 90°
• β: 97.186 ± 0.002°
• γ: 90°
• Cell volume: 3556.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No