Information card for entry 4117698

Structure parameters

• Formula: C206 H189 F24 Fe4 N55 O24 S8
• Calculated formula: C144 H108 Fe4 N28
• SMILES: c12cccc[n]2[Fe]2345[N](=C1)c1ccc(cc1)N1c6ccc(cc6)[N]6=Cc7cccc[n]7[Fe]7896[N](c6ccc(cc6)N(c6ccc(cc6)[N]5=Cc5cccc[n]45)c4ccc(cc4)[N]4=Cc5[n](cccc5)[Fe]56%104[n]4c(C=[N]%10c%10ccc(cc%10)N(c%10ccc(cc%10)[N]%10=Cc%11cccc[n]%11[Fe]%11%12%10([N](c%10ccc1cc%10)=Cc1cccc[n]%111)[N](c1ccc(cc1)N(c1ccc(cc1)[N]3=Cc1cccc[n]21)c1ccc(cc1)[N]5=Cc1cccc[n]61)=Cc1cccc[n]%121)c1ccc(cc1)[N]8=Cc1cccc[n]91)cccc4)=Cc1cccc[n]71
• Title of publication: Subcomponent Self-Assembly and Guest-Binding Properties of Face-Capped Fe4L48+ Capsules
• Authors of publication: Rana A. Bilbeisi; Jack K. Clegg; Noémie Elgrishi; Xavier de Hatten; Marc Devillard; Boris Breiner; Prasenjit Mal; Jonathan R. Nitschke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5110 - 5119
• a: 19.6303 ± 0.0012 Å
• b: 32.402 ± 0.002 Å
• c: 30.421 ± 0.0017 Å
• α: 90°
• β: 95.494 ± 0.002°
• γ: 90°
• Cell volume: 19261 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1965
• Residual factor for significantly intense reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.293
• Weighted residual factors for all reflections included in the refinement: 0.3281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No