Information card for entry 4343179

Structure parameters

• Formula: C51 H98 I2 N6 Ni2 O4 S2
• Calculated formula: C51 H98 I2 N6 Ni2 O4 S2
• Title of publication: Cavitands incorporating a lewis Acid dinickel chelate function as receptors for halide anions.
• Authors of publication: Jeremies, Alexander; Lehmann, Ulrike; Gruschinski, Sina; Schleife, Frederik; Meyer, Michel; Matulis, Vitaly; Ivashkevich, Oleg A.; Handke, Marcel; Stein, Karolin; Kersting, Berthold
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 3937 - 3950
• a: 10.976 ± 0.002 Å
• b: 20.089 ± 0.004 Å
• c: 27.435 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6049 ± 2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No