Information card for entry 7056229

Structure parameters

• Formula: C66 H93.5 Cl2 F24 N12.5 Ni2 O8 P4
• Calculated formula: C66 H93.5 Cl2 F24 N12.5 Ni2 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: 12.7226 ± 0.0004 Å
• b: 16.6566 ± 0.0006 Å
• c: 20.9375 ± 0.0006 Å
• α: 76.752 ± 0.003°
• β: 87.027 ± 0.003°
• γ: 81.031 ± 0.003°
• Cell volume: 4265.5 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.3443
• Weighted residual factors for all reflections included in the refinement: 0.3602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.635
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No