Information card for entry 7029873

Structure parameters

• Formula: C188 H276 Cl2 Fe7 N18 O38
• Calculated formula: C170 H234 Cl2 Fe7 N18 O28
• SMILES: c12c3c4c5c6c1C(C)=[N]1[C@@H]7CCCC[C@H]7[N]7=Cc8c(O[Fe]17(O6)([OH]C)[N]#C[Fe]16(C#[N][Fe]79([N](=C3C)[C@@H]3CCCC[C@H]3[N]9=Cc3c(O7)c(C(C)(C)C)cc(c3)C(C)(C)C)O2)(C#[N][Fe]237[N](=C(c9c(c%10c(c%11c9O[Fe]9%12([N](=C%11C)[C@@H]%11CCCC[C@H]%11[N]9=Cc9c(O%12)c(cc(c9)C(C)(C)C)C(C)(C)C)[N]#C1)O[Fe]19([N](=C%10C)[C@@H]%10CCCC[C@H]%10[N]1=Cc1c(O9)c(cc(c1)C(C)(C)C)C(C)(C)C)([N]#C6)[OH]C)O3)C)[C@@H]1CCCC[C@H]1[N]2=Cc1c(O7)c(cc(c1)C(C)(C)C)C(C)(C)C)C#[N][Fe]12(O4)[N](=C5C)[C@@H]3CCCC[C@H]3[N]1=Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)c(cc(c8)C(C)(C)C)C(C)(C)C.[O-]Cl(=O)(=O)=O.C1COCCO1.C1OCCOC1.[O-]Cl(=O)(=O)=O.C1COCCO1
• Title of publication: Switching from antiferromagnetic to ferromagnetic coupling in heptanuclear [M(t)6M(c)](n+) complexes by going from an achiral to a chiral triplesalen ligand.
• Authors of publication: Mukherjee, Chandan; Hoeke, Veronika; Stammler, Anja; Bögge, Hartmut; Schnack, Jürgen; Glaser, Thorsten
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 25
• Pages of publication: 9690 - 9703
• a: 23.4878 ± 0.0016 Å
• b: 28.214 ± 0.002 Å
• c: 31.304 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20745 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No