Information card for entry 4111913

Structure parameters

• Common name: [Ni4(bptz)4Br7(CH3CN)Br3]ψ2CH3CNψ2.5C6H5CH3
• Formula: C71.5 H61 Br10 N27 Ni4
• Calculated formula: C71.5 H61 Br10 N27 Ni4
• Title of publication: Anion Template Effect on the Self-Assembly and Interconversion of Metallacyclophanes
• Authors of publication: Cristian Saul Campos-Fernández; Brandi L. Schottel; Helen T. Chifotides; Jitendra K. Bera; John Bacsa; John M. Koomen; David H. Russell; Kim R. Dunbar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 12909 - 12923
• a: 13.197 ± 0.003 Å
• b: 27.7 ± 0.006 Å
• c: 23.557 ± 0.005 Å
• α: 90°
• β: 100.45 ± 0.03°
• γ: 90°
• Cell volume: 8469 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.209
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No