Information card for entry 7042930

Structure parameters

• Formula: C87 H104 Cl4 Cu2 N15 O24
• Calculated formula: C87 H104 Cl4 Cu2 N15 O24
• Title of publication: Threading of various ‘U’ shaped bidentate axles into a heteroditopic macrocyclic wheel via NiII/ CuII templation
• Authors of publication: Ghosh, Pradyut; Nandi, Mandira; Santra, Saikat; Akhuli, Bidyut
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.3 ± 0.003 Å
• b: 18.907 ± 0.004 Å
• c: 19.051 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4790.6 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No