Information card for entry 7029955

Structure parameters

• Formula: C164 H271 Mn7 N18 O42
• Calculated formula: C150 H210 Mn7 N18 O18
• SMILES: c12c3C(C)=[N]4CC(C)(C)[N]5=Cc6c(O[Mn]45([N]#C[Mn]457(C#[N][Mn]89%10([N](=C(c(c3O9)c3c2C(C)=[N]2CC(C)(C)[N]9=Cc%11c(O[Mn]29([N]#C4)(O3)[OH]C)c(cc(c%11)C(C)(C)C)C(C)(C)C)C)CC(C)(C)[N]8=Cc2c(O%10)c(cc(c2)C(C)(C)C)C(C)(C)C)[OH]C)C#[N][Mn]234([N](=C(c8c(c9c(c%10c8O[Mn]8%11([N](=C%10C)CC(C)(C)[N]8=Cc8c(O%11)c(cc(c8)C(C)(C)C)C(C)(C)C)([N]#C5)[OH]C)O[Mn]58([N](=C9C)CC(C)(C)[N]5=Cc5c(O8)c(cc(c5)C(C)(C)C)C(C)(C)C)([N]#C7)[OH]C)O3)C)CC(C)(C)[N]2=Cc2c(O4)c(cc(c2)C(C)(C)C)C(C)(C)C)[OH]C)(O1)[OH]C)c(cc(c6)C(C)(C)C)C(C)(C)C
• Title of publication: Structural influences on the exchange coupling and zero-field splitting in the single-molecule magnet [Mn(III)6Mn(III)]3+.
• Authors of publication: Hoeke, Veronika; Heidemeier, Maik; Krickemeyer, Erich; Stammler, Anja; Bögge, Hartmut; Schnack, Jürgen; Glaser, Thorsten
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 41
• Pages of publication: 12942 - 12959
• a: 45.0354 ± 0.0012 Å
• b: 45.0354 ± 0.0012 Å
• c: 45.0354 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 91340 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 203
• Hermann-Mauguin space group symbol: F d -3 :2
• Hall space group symbol: -F 2uv 2vw 3
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.2364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No