Information card for entry 4117699

Structure parameters

• Formula: C178 H177 F48 Fe4 N29 O9 P8
• Calculated formula: C148 H112 F30 Fe4 N24 O4 P5
• SMILES: c12cccc[n]2[Fe]2345[N](=C1)c1ccc(cc1)C1(c6ccc(cc6)[N]6=Cc7[n](cccc7)[Fe]7896[n]6c(C=[N]8c8ccc(C(c%10ccc(cc%10)[N]3=Cc3cccc[n]23)(c2ccc(cc2)[N]2=Cc3[n](cccc3)[Fe]3%10%112[n]2c(C=[N]%10c%10ccc(C(c%12ccc(cc%12)[N]5=Cc5cccc[n]45)(c4ccc(cc4)[N]4=Cc5[n](cccc5)[Fe]5%124([n]4c(C=[N]5c5ccc1cc5)cccc4)[n]1ccccc1C=[N]%12c1ccc(C(c4ccc(cc4)[N]9=Cc4[n]7cccc4)(c4ccc(cc4)[N]%11=Cc4[n]3cccc4)O)cc1)O)cc%10)cccc2)O)cc8)cccc6)O.[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-].[P](F)(F)(F)(F)(F)[F-]
• 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: 34.078 ± 0.007 Å
• b: 31.506 ± 0.006 Å
• c: 20.33 ± 0.004 Å
• α: 90°
• β: 104.03 ± 0.03°
• γ: 90°
• Cell volume: 21176 ± 8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.1078
• Weighted residual factors for significantly intense reflections: 0.2635
• Weighted residual factors for all reflections included in the refinement: 0.2733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.402
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No