Information card for entry 7047889

Structure parameters

• Formula: C87.92 H118.26 F12 N12 Ni O30.89 P2
• Calculated formula: C87.9156 H118.254 F12 N12 Ni O30.8876 P2
• Title of publication: [3]rotaxanes composed of two dibenzo-24-crown-8 ether wheels and an azamacrocyclic complex.
• Authors of publication: Woźny, Mateusz; Więckowska, Agnieszka; Trzybiński, Damian; Sutuła, Szymon; Domagała, Sławomir; Woźniak, Krzysztof
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 44
• Pages of publication: 15845 - 15856
• a: 11.7523 ± 0.0003 Å
• b: 13.4144 ± 0.0003 Å
• c: 16.389 ± 0.0004 Å
• α: 76.0271 ± 0.0019°
• β: 89.369 ± 0.002°
• γ: 81.8124 ± 0.0019°
• Cell volume: 2480.98 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No