Information card for entry 4122156

Structure parameters

• Formula: C110 H96 F12 Fe2 N20 O15 S4
• Calculated formula: C109 H96 F9 Fe2 N20 O12 S3
• SMILES: [Fe]12345[n]6ccccc6C=[N]1c1ccc(N(c6ccc([N]7[Fe]89([n]%10c(C=7)cccc%10)([N](c7ccc(N(c%10ccc([N]3=Cc3[n]2cccc3)cc%10)c2ccc(NC(=O)CCC)cc2)cc7)=Cc2[n]8cccc2)[N](c2ccc(N(c3ccc([N]5=Cc5[n]4cccc5)cc3)c3ccc(NC(=O)CCC)cc3)cc2)=Cc2[n]9cccc2)cc6)c2ccc(NC(=O)CCC)cc2)cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC
• Title of publication: Post-assembly Modification of Kinetically Metastable Fe(II)2L3 Triple Helicates.
• Authors of publication: Roberts, Derrick A.; Castilla, Ana M.; Ronson, Tanya K.; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 23
• Pages of publication: 8201 - 8204
• a: 47.203 ± 0.003 Å
• b: 12.9869 ± 0.0009 Å
• c: 39.414 ± 0.003 Å
• α: 90°
• β: 92.37 ± 0.004°
• γ: 90°
• Cell volume: 24141 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2715
• Weighted residual factors for all reflections included in the refinement: 0.288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No