Information card for entry 4109144

Structure parameters

• Formula: C44 H52 N6 Ni2 O3
• Calculated formula: C44 H52 N6 Ni2 O3
• SMILES: [Ni]1234N(c5c(C(=[N]2[Ni]261[N]4=C(c1ccccc1N2C(=O)C[N]16CCCCC1)c1ccccc1)c1ccccc1)cccc5)C(=O)C[N]13CCCCC1.O(CC)CC
• 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: 15.6194 ± 0.0011 Å
• b: 21.1141 ± 0.0015 Å
• c: 24.6763 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8138 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No