Information card for entry 4306367

Structure parameters

• Formula: C45 H72 Br2 Mn3 N24 O7 Zn2
• Calculated formula: C45 H72 Br2 Mn3 N24 O7 Zn2
• SMILES: C1=[N]2O[Mn]3456[N](=N#N)[Zn]7([N](=N#N)[Mn]892([N](=N#N)[Zn]([N]3=N#N)([N](=N#N)[Mn]2([N]7=N#N)([N](=Cc3c(cccc3)O2)O9)([O]58)O[N]4=Cc2c(cccc2)O6)Br)Oc2ccccc12)Br.C(C)[N+](CC)(CC)CC.C(C)[N+](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: 13.4023 ± 0.0017 Å
• b: 13.4023 ± 0.0017 Å
• c: 60.923 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9477 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No