Information card for entry 4109217

Structure parameters

• Formula: C41 H37 N3 Ni O6
• Calculated formula: C41 H37 N3 Ni O6
• SMILES: [Ni]123[O]=C(c4c(N2C(=O)C[N]1(Cc1ccccc1)CC(=O)N3c1ccccc1C(=O)c1ccccc1)cccc4)c1ccccc1.O(CC)C(=O)C
• Title of publication: Design and Synthesis of Molecules with Switchable Chirality via Formation and Cleavage of Metal-Ligand Coordination Bonds
• Authors of publication: Vadim A. Soloshonok; Hisanori Ueki; Jason L. Moore; Trevor K. Ellis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3512 - 3513
• a: 8.594 ± 0.002 Å
• b: 13.463 ± 0.003 Å
• c: 15.7 ± 0.004 Å
• α: 85.732 ± 0.003°
• β: 78.608 ± 0.003°
• γ: 80.402 ± 0.003°
• Cell volume: 1754.2 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2481
• Weighted residual factors for all reflections included in the refinement: 0.2779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No