Information card for entry 1515442

Structure parameters

• Formula: C254 H114 F24 Fe4 N34 O32 S16
• Calculated formula: C148 H114 Fe4 N26
• SMILES: [Fe]12345[n]6cc(c7ccc8[n]([Fe]9%10%11([N](c%12ccccc%12)=C8)[N](c8ccccc8)=Cc8[n]9cc(cc8)c8c[n]9[Fe]%12%13([N](=Cc9cc8)c8ccccc8)([N](c8ccccc8)=Cc8ccc(c[n]%128)c8c[n]2c(cc8)C=[N]3c2ccccc2)[N](c2ccccc2)=Cc2[n]%13cc(cc2)c2c[n]3[Fe]89([N](=Cc%12[n]8cc(c8ccc([n]%11c8)C=[N]%10c8ccccc8)cc%12)c8ccccc8)([n]8cc(c%10ccc([n]5c%10)C=[N]4c4ccccc4)ccc8C=[N]9c4ccccc4)[N](=Cc3cc2)c2ccccc2)c7)ccc6C=[N]1c1ccccc1.CC#N.N#CC
• Title of publication: Selective anion binding by a “Chameleon” capsule with a dynamically reconfigurable exterior
• Authors of publication: Hristova, Yana R.; Smulders, Maarten M. J.; Clegg, Jack K.; Breiner, Boris; Nitschke, Jonathan R.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 638
• a: 35.2292 ± 0.0014 Å
• b: 20.7057 ± 0.0007 Å
• c: 34.2007 ± 0.001 Å
• α: 90°
• β: 104.74 ± 0.002°
• γ: 90°
• Cell volume: 24126.5 ± 1.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1441
• Residual factor for significantly intense reflections: 0.1134
• Weighted residual factors for significantly intense reflections: 0.2964
• Weighted residual factors for all reflections included in the refinement: 0.3177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No