Information card for entry 1558592

Structure parameters

• Formula: C154 H182 F12 Ir4 N24 O33 S4
• Calculated formula: C132 H126 F6 Ir4 N18 O17 S2
• SMILES: c12c3[n]4c5ccccc5[n]3[Ir]35678([n]2c2ccccc2n1[Ir]129%104([n]4ccc(cc4)CN4C(=O)c%11cc(ccc%11C4=O)c4cc%11C(=O)N(C(=O)c%11cc4)Cc4cc[n](cc4)[Ir]4%11%12%13%14([n]%15c%16c%17n(c%18c([n]4%17)cccc%18)[Ir]4%17%18%19([n]%16c%16ccccc%15%16)([n]%15ccc(cc%15)CN%15C(=O)c%16cc(ccc%16C%15=O)c%15cc%16C(=O)N(C(=O)c%16cc%15)Cc%15cc[n]6cc%15)[c]6([c]4([c]%17([c]%18([c]%196C)C)C)C)C)[c]4([c]%14([c]%13([c]%12([c]%114C)C)C)C)C)[c]4([c]1([c]2([c]9([c]%104C)C)C)C)C)[c]1([c]3([c]5(C)[c]8([c]71C)C)C)C.FC(F)(F)S(=O)(=O)[O-].N(C=O)(C)C.O.FC(F)(F)S(=O)(=O)[O-].N(C=O)(C)C
• Title of publication: Selective synthesis and structural transformation between a molecular ring-in-ring architecture and an abnormal trefoil knot
• Authors of publication: Dang, Li-Long; Gao, Xiang; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 21.4001 ± 0.0008 Å
• b: 56.956 ± 0.002 Å
• c: 13.5367 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16499.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.98 K
• Number of distinct elements: 7
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No