Information card for entry 1502165

Structure parameters

• Formula: C38 H54 N2 Ni O2
• Calculated formula: C38 H54 N2 Ni 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: 16.768 ± 0.003 Å
• b: 20.434 ± 0.003 Å
• c: 11.1052 ± 0.0018 Å
• α: 90°
• β: 107.415 ± 0.003°
• γ: 90°
• Cell volume: 3630.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No