Information card for entry 4306369

Structure parameters

• Formula: C45 H72 I2 Mn3 N24 O7 Zn2
• Calculated formula: C45 H72 I2 Mn3 N24 O7 Zn2
• SMILES: [N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.c12ccccc2O[Mn]2345[N](O[Mn]6789Oc%10ccccc%10C=[N]8O[Mn]8([N]([Zn](I)([N]7=N#N)[N]4=N#N)=N#N)([O]26)(Oc2ccccc2C=[N]8O3)[N]([Zn](I)([N]9=N#N)[N]5=N#N)=N#N)=C1
• 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: 18.918 ± 0.005 Å
• b: 48.221 ± 0.011 Å
• c: 14.693 ± 0.003 Å
• α: 90°
• β: 102.521 ± 0.003°
• γ: 90°
• Cell volume: 13085 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No