Information card for entry 4325942

Structure parameters

• Formula: C136 H170 B4 Mn4 N8 O16
• Calculated formula: C136 H170 B4 Mn4 N8 O16
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C[N]2(CC[O]3[Mn]42([OH]1)([O]1CC[N]2(CC[O]56[Mn]783([N]3(CC[O]47[Mn]126([O]1CC[N]2(CC[OH][Mn]512([O]8CC3)OC(=O)C[N+](C)(C)C)C)OC(=O)C[N+](C)(C)C)C)OC(=O)C[N+](C)(C)C)C)OC(=O)C[N+](C)(C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cationic Mn4 Single-Molecule Magnet with a Sterically Isolated Core
• Authors of publication: Katie J. Heroux; Hajrah M. Quddussi; Junjie Liu; James R. O'Brien; Motohiro Nakano; Enrique del Barco; Stephen Hill; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7367 - 7369
• a: 14.7387 ± 0.0004 Å
• b: 14.892 ± 0.0004 Å
• c: 16.5865 ± 0.0004 Å
• α: 71.796 ± 0.002°
• β: 82.316 ± 0.002°
• γ: 63.118 ± 0.002°
• Cell volume: 3084.51 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No