Information card for entry 7116829

Structure parameters

• Formula: C96 H68 F18 N12 O13 Zn2
• Calculated formula: C96 H68 F18 N12 O13 Zn2
• SMILES: [Zn]1234([n]5c6c7[n]1c1ccc7ccc6ccc5C=[N]4[C@H](C)c4ccc(OCc5cc[n]6[Zn]78([n]9c%10c%11[n]7c7ccc%11ccc%10ccc9C=[N]8[C@@H](c8ccc(OCc9cc([n]2cc9)c2[n]3ccc(COc3ccc([C@H](N=C7)C)cc3)c2)cc8)C)([n]2c(c6c5)cc(cc2)COc2ccc(cc2)[C@H](N=C1)C)OC(=O)C(F)(F)F)cc4)OC(=O)C(F)(F)F.O=C([O-])C(F)(F)F.[O-]C(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F
• Title of publication: Dynamic stereoisomerization in inherently chiral bimetallic [2]catenanes
• Authors of publication: Prakasam, Thirumurugan; Lusi, Matteo; Nauha, Elisa; Olsen, John-Carl; Sy, Mohamadou; Platas-Iglesias, Carlos; Charbonnière, Loïc J.; Trabolsi, Ali
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 27
• Pages of publication: 5840 - 5843
• a: 43.874 ± 0.004 Å
• b: 8.3311 ± 0.0009 Å
• c: 29.743 ± 0.003 Å
• α: 90°
• β: 110.065 ± 0.006°
• γ: 90°
• Cell volume: 10211.8 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No