Information card for entry 4109145

Structure parameters

• Formula: C52 H50 Cl4 N6 Ni2 O2
• Calculated formula: C52 H50 Cl4 N6 Ni2 O2
• SMILES: c1ccccc1C[N]12[C@@H](CCC1)C(=O)N1c3ccccc3C(=[N]3[Ni]421[N]1[Ni]234[N]3(Cc4ccccc4)[C@@H](CCC3)C(=O)N2c2ccccc2C=1c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Design, Synthesis, and Characterization of Binuclear Ni(II) Complexes with Inherent Helical Chirality
• Authors of publication: Vadim A. Soloshonok; Hisanori Ueki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 2426 - 2427
• a: 15.3554 ± 0.0008 Å
• b: 12.2744 ± 0.0007 Å
• c: 12.4945 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2354.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No