Information card for entry 4134428

Structure parameters

• Formula: C84 H80 F24 Fe2 N20 P4
• Calculated formula: C84 H80 F24 Fe2 N20 P4
• SMILES: Cc1ccc2cccc3[N]4[Fe]567([n]1c23)[n]1c(ccc(CCc2ccc3[n](c2)[Fe]289([n]%10c(C)ccc%11cccc([N]2=Cc2[n]8cc(cc2)CCc2c[n]7c(C=4)cc2)c%10%11)[N](=C3)c2cccc3ccc([n]9c23)C)c1)C=[N]5c1cccc2ccc([n]6c12)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.C(#N)C
• Title of publication: Simultaneous Generation of a [2 × 2] Grid-Like Complex and a Linear Double Helicate: a Three-Level Self-Sorting Process.
• Authors of publication: Ayme, Jean-François; Lehn, Jean-Marie; Bailly, Corinne; Karmazin, Lydia
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 12
• Pages of publication: 5819 - 5824
• a: 13.065 ± 0.0004 Å
• b: 29.3865 ± 0.0009 Å
• c: 11.9523 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4588.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No