Information card for entry 7029874

Structure parameters

• Formula: C192 H276 Cl2 Fe Mn6 N18 O38
• Calculated formula: C176 H244 Cl2 Fe Mn6 N18 O30
• SMILES: C1(C)=[N]2[C@@H]3CCCC[C@H]3[N]3[Mn]42([N]#C[Fe]256(C#[N][Mn]789Oc%10c(cc(cc%10C(C)(C)C)C(C)(C)C)C=[N]8[C@H]8[C@@H](CCCC8)[N]7=C(c7c(c1c(c1c7O[Mn]78([N](=C1C)[C@@H]1CCCC[C@H]1[N]7=Cc1c(O8)c(cc(c1)C(C)(C)C)C(C)(C)C)[N]#C5)O4)O9)C)C#[N][Mn]145[N](=C(c7c(c8c(c9c7O[Mn]7%10([N](=C9C)[C@@H]9CCCC[C@H]9[N]7=Cc7c(O%10)c(cc(c7)C(C)(C)C)C(C)(C)C)[N]#C2)O[Mn]27([N](=C8C)[C@@H]8CCCC[C@H]8[N]2=Cc2c(O7)c(cc(c2)C(C)(C)C)C(C)(C)C)[N]#C6)O4)C)[C@@H]2CCCC[C@H]2[N]1=Cc1cc(cc(c1O5)C(C)(C)C)C(C)(C)C)Oc1c(C=3)cc(cc1C(C)(C)C)C(C)(C)C.[O-]Cl(=O)(=O)=O.C1OCCOC1.C1COCCO1.C1COCCO1.[O-]Cl(=O)(=O)=O.C1COCCO1.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: 23.1459 ± 0.001 Å
• b: 28.167 ± 0.0012 Å
• c: 31.7049 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20670 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No