Information card for entry 4306370

Structure parameters

• Formula: C46 H75 Mn3 N30 O8 Zn2
• Calculated formula: C46 H75 Mn3 N30 O8 Zn2
• SMILES: OC.[N+](CC)(CC)(CC)CC.c1cccc2c1O[Mn]1345O[N]6[Mn]789([O]3[Mn]3([N](O7)=Cc7c(O3)cccc7)(O[N]1=C2)([N]([Zn]([N]5=N#N)([N]8=N#N)N=N#N)=N#N)[N]([Zn]([N]4=N#N)(N=N#N)[N]9=N#N)=N#N)Oc1c(C=6)cccc1.[N+](CC)(CC)(CC)CC.C(C)[N+](CC)(CC)CC
• Title of publication: Single-Molecule-Magnet Behavior and Spin Changes Affected by Crystal Packing Effects
• Authors of publication: Patrick L. Feng; Changhyun Koo; John J. Henderson; Motohiro Nakano; Stephen Hill; Enrique del Barco; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8610 - 8612
• a: 18.1918 ± 0.0009 Å
• b: 19.9808 ± 0.001 Å
• c: 18.4894 ± 0.0009 Å
• α: 90°
• β: 106.804 ± 0.001°
• γ: 90°
• Cell volume: 6433.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No