Information card for entry 4125799

Structure parameters

• Formula: C42 H84 Cl2 Ni P2
• Calculated formula: C42 H84 Cl2 Ni P2
• SMILES: [Ni]1([P]23CCCCCCCCCCCCCC[P]1(CCCCCCCCCCCCCC2)CCCCCCCCCCCCCC3)(Cl)Cl
• Title of publication: Homeomorphic Isomerization as a Design Element in Container Molecules; Binding, Displacement, and Selective Transport of MCl2 Species (M = Pt, Pd, Ni).
• Authors of publication: Kharel, Sugam; Joshi, Hemant; Bierschenk, Stephen; Stollenz, Michael; Taher, Deeb; Bhuvanesh, Nattamai; Gladysz, John A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 6
• Pages of publication: 2172 - 2175
• a: 16.166 ± 0.0006 Å
• b: 13.71 ± 0.0005 Å
• c: 19.9425 ± 0.0007 Å
• α: 90°
• β: 92.391 ± 0.002°
• γ: 90°
• Cell volume: 4416.1 ± 0.3 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No