Information card for entry 4122731

Structure parameters

• Formula: C168 H144 Fe4 N48 O16 S4
• Calculated formula: C168 H144 Fe4 N48
• SMILES: C1c2cccc[n]2[Fe]2345[N]=1c1ccc(cc1)N(C)c1nc6N(c7ccc([N]8=Cc9cccc[n]9[Fe]9%10%118[n]8ccccc8C=[N]%10c8ccc(N(C)c%10nc(N(c%12ccc([N]5=Cc5cccc[n]35)cc%12)C)nc(N(c3ccc([N]5=Cc%12cccc[n]%12[Fe]%12%13%145[n]5ccccc5C=[N]%12c5ccc(N(C)c%12nc(N(c%15ccc([N]%16=Cc%17cccc[n]%17[Fe]%17%18%16([n]%16ccccc%16C=[N]%17c%16ccc(N(C)c%17nc(N(c%19ccc([N]%14=Cc%14cccc[n]%13%14)cc%19)C)nc(N(c%13ccc([N]4=Cc4cccc[n]24)cc%13)C)n%17)cc%16)[n]2ccccc2C=[N]%18c2ccc(N(C)c(n1)n6)cc2)cc%15)C)nc(N(c1ccc([N]%11=Cc2cccc[n]92)cc1)C)n%12)cc5)cc3)C)n%10)cc8)cc7)C
• Title of publication: Solvent Effects upon Guest Binding and Dynamics of a Fe(II)4L4 Cage.
• Authors of publication: Bolliger, Jeanne L.; Ronson, Tanya K.; Ogawa, Masahiro; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 41
• Pages of publication: 14545
• a: 22.7502 ± 0.0009 Å
• b: 22.7502 ± 0.0009 Å
• c: 22.7502 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11774.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No