Information card for entry 4109954

Structure parameters

• Formula: C80 H96 N6 Ni O12
• Calculated formula: C80 H96 N6 Ni O12
• SMILES: [C@@H]12[N]3=Cc4cccc(c4O[Ni]43[N]([C@@H]2CCCC1)=Cc1cccc(c1O4)C(=O)Nc1cccc(c1NC(=O)c1cccc2c1OC[C@H]2C)C(=O)OCCCCCCCCCCCC)C(=O)Nc1cccc(c1NC(=O)c1cccc2c1OC[C@H]2C)C(=O)OCCCCCCCCCCCC
• Title of publication: trans-Cyclohexane-1,2-diamine Is a Weak Director of Absolute Helicity in Chiral Nickel-Salen Complexes
• Authors of publication: Zhenzhen Dong; Glenn P. A. Yap; Joseph M. Fox
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11850 - 11853
• a: 14.752 ± 0.003 Å
• b: 14.752 ± 0.003 Å
• c: 32.249 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7018 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No