Information card for entry 7032103

Structure parameters

• Formula: C181 H147.5 B8 F32 Fe4 N48.5 O13
• Calculated formula: C176 H138 B8 F32 Fe4 N46 O13
• SMILES: [Fe]12345[N](c6ccc(Oc7nc8Oc9ccc([N]%10[Fe]%11%12%13([n]%14c(C=[N]%11c%11ccc(Oc%15nc(Oc%16ccc([N]5=Cc5[n]4cccc5)cc%16)nc(Oc4ccc([N]5[Fe]%16%17%18([N](c%19ccc(Oc%20nc(Oc%21ccc([N]1=Cc1[n]2cccc1)cc%21)nc(Oc1ccc([N]2[Fe]%21%22([N](c%23ccc(Oc(n8)n7)cc%23)=Cc7[n]%21cccc7)([N](c7ccc(Oc8nc(Oc%21ccc([N]%12=Cc%12[n]%13cccc%12)cc%21)nc(Oc%12ccc([N]%16=Cc%13[n]%17cccc%13)cc%12)n8)cc7)=Cc7[n]%22cccc7)[n]7ccccc7C=2)cc1)n%20)cc%19)=Cc1[n]%18cccc1)[n]1c(C=5)cccc1)cc4)n%15)cc%11)cccc%14)[n]1c(cccc1)C=%10)cc9)cc6)=Cc1[n]3cccc1.N#CC.N#CC.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C.N#CC.N#CC.N#CC.N#CC.N#CC.[B](F)(F)(F)[F-].N#CC
• Title of publication: Variation of guest selectivity within [Fe4L4](8+) tetrahedral cages through subtle modification of the face-capping ligand.
• Authors of publication: Ferguson, Alan; Staniland, Robert W.; Fitchett, Christopher M.; Squire, Marie A.; Williamson, Bryce E.; Kruger, Paul E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14550 - 14553
• a: 21.8 ± 0.004 Å
• b: 22.237 ± 0.004 Å
• c: 22.317 ± 0.005 Å
• α: 103.56 ± 0.03°
• β: 95.35 ± 0.03°
• γ: 115.89 ± 0.03°
• Cell volume: 9222 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1579
• Residual factor for significantly intense reflections: 0.1325
• Weighted residual factors for significantly intense reflections: 0.3831
• Weighted residual factors for all reflections included in the refinement: 0.402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.619
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No