Information card for entry 7056228

Structure parameters

• Formula: C65 H92 Cl2 Cu F24 N12 Ni O8 P4
• Calculated formula: C65 H92 Cl2 Cu F24 N12 Ni O8 P4
• Title of publication: Rotaxanes composed of dibenzo-24-crown-8 and macrocyclic transition metal complexing tetraimine units
• Authors of publication: Tomczyk, Karolina; Wozny, Mateusz; Domagala, Slawomir; Wieckowska, Agnieszka; Pawłowska, Joanna; Wozniak, Krzysztof; Korybut-Daszkiewicz, Bohdan
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 6004 - 6013
• a: 12.5399 ± 0.0002 Å
• b: 16.3862 ± 0.0003 Å
• c: 20.942 ± 0.0003 Å
• α: 80.9688 ± 0.0013°
• β: 86.279 ± 0.0013°
• γ: 79.9538 ± 0.0014°
• Cell volume: 4181.57 ± 0.12 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2516
• Weighted residual factors for all reflections included in the refinement: 0.2663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No