Information card for entry 4135374

Structure parameters

• Formula: C111 H96 F24 N24 Ni2 P4
• Calculated formula: C111 H96 F24 N24 Ni2 P4
• SMILES: c1cn(c2C=[N]3c4ccc(cc4)Cc4ccc(cc4)[N]4=Cc5[n](ccn5Cc5ccccn5)[Ni]5674[N](c4ccc(Cc8ccc(cc8)[N]8=Cc9[n](ccn9Cc9ccccn9)[Ni]938([n]12)[n]1ccn(c1C=[N]9c1ccc(cc1)Cc1ccc(cc1)[N]6=Cc1[n]7ccn1Cc1ccccn1)Cc1ccccn1)cc4)=Cc1[n]5ccn1Cc1ccccn1)Cc1ccccn1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c1ccccc1.c1ccccc1
• Title of publication: Rotaxanating Metallo-supramolecular Nano-cylinder Helicates to Switch DNA Junction Binding
• Authors of publication: Hooper, Catherine A. J.; Cardo, Lucia; Craig, James S.; Melidis, Lazaros; Garai, Aditya; Egan, Ross T.; Sadovnikova, Viktoriia; Burkert, Florian; Male, Louise; Hodges, Nikolas J.; Browning, Douglas F.; Rosas, Roselyne; Liu, Fengbo; Rocha, Fillipe V.; Lima, Mauro A.; Liu, Simin; Bardelang, David; Hannon, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 13.3692 ± 0.0009 Å
• b: 22.2187 ± 0.0016 Å
• c: 22.4798 ± 0.0018 Å
• α: 113.514 ± 0.003°
• β: 102.465 ± 0.003°
• γ: 97.137 ± 0.004°
• Cell volume: 5811.4 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.4031
• Residual factor for significantly intense reflections: 0.1942
• Weighted residual factors for significantly intense reflections: 0.2928
• Weighted residual factors for all reflections included in the refinement: 0.39
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No